SCOPUS 정보 검색 플랫폼

Volumn 24, Issue 9, 2003, Pages 1120-1131

Hydrogen bonding in diols and binary diol-water systems investigated using DFT methods: II. Calculated infrared OH-stretch frequencies, force constants, and NMR chemical shifts correlate with hydrogen bond geometry and electron density topology - A reevaluation of geometrical criteria for hydrogen bonding

(1) Klein, Roger A a

a UNIVERSITY OF BONN (Germany)

Author keywords

DFT methods; Diols; Hydrogen bonding

Indexed keywords

CARRIER CONCENTRATION; DISCRETE FOURIER TRANSFORMS; HYDROGEN BONDS; INFRARED SPECTROSCOPY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; TOPOLOGY; VAN DER WAALS FORCES;

CHEMICAL SHIFTS;

QUANTUM THEORY;

EID: 0038509946 PISSN: 01928651 EISSN: None Source Type: Journal
DOI: 10.1002/jcc.10256 Document Type: Article

Times cited : (82)

References (162)

1
- 0003241578
- Clarendon Press: Oxford; International Monographs on Chemistry
- Bader, R. W. F. Atoms in Molecules. A Quantum Theory; Clarendon Press: Oxford; International Monographs on Chemistry 1990, 22, 1.
- (1990) Atoms in Molecules. A Quantum Theory , vol.22 , pp. 1
- Bader, R.W.F.¹

2
- 0037197673
- Klein, R. A. J Comp Chem 2002, 23, 585.
- (2002) J Comp Chem , vol.23 , pp. 585
- Klein, R.A.¹

3
- 0037146040
- Klein, R. A. J Am Chem Soc 2002, 124, 13931.
- (2002) J Am Chem Soc , vol.124 , pp. 13931
- Klein, R.A.¹

4
- 0028297593
- McGill, J. M.; Johnson, R. Tetrahedron 1994, 50, 3857; Duran, D.; Aviyente, V.; Baysal, C. J Chem Soc Perkin Trans 2002, 2, 670.
- (1994) Tetrahedron , vol.50 , pp. 3857
- McGill, J.M.¹ Johnson, R.²

5
- 0036006133
- McGill, J. M.; Johnson, R. Tetrahedron 1994, 50, 3857; Duran, D.; Aviyente, V.; Baysal, C. J Chem Soc Perkin Trans 2002, 2, 670.
- (2002) J Chem Soc Perkin Trans , vol.2 , pp. 670
- Duran, D.¹ Aviyente, V.² Baysal, C.³

6
- 0001097440
- Reiling, S.; Brickmann, J.; Schlenkrich, M.; Bopp, P. A. J Comp Chem 1996, 17, 133; Reiling, S.; Schlenkrich, M.; Brickmann, J. J Comp Chem 1996, 17, 450; Manivet, P.; Masella, M. Chem Phys Lett 1998, 288, 624; Lii, J.-H.; Ma, B.; Allinger, N. L. J Comp Chem 1999, 20, 1593; Naidoo, K. J.; Kuttel, M. J Comp Chem 2001, 22, 445; Momany, F. A.; Willett, J. L.; J Comp Chem 2000, 21, 1204; Crupi, V.; Majolino, D.; Migliardo, P.; Venuti, V. J Phys Chem A 2000, 104, 11000; Bultinck, P.; Van Alsenoy, C.; Goeminne, A. J Phys Chem A 2001, 105, 9203.
- (1996) J Comp Chem , vol.17 , pp. 133
- Reiling, S.¹ Brickmann, J.² Schlenkrich, M.³ Bopp, P.A.⁴

7
- 0000997711
- Reiling, S.; Brickmann, J.; Schlenkrich, M.; Bopp, P. A. J Comp Chem 1996, 17, 133; Reiling, S.; Schlenkrich, M.; Brickmann, J. J Comp Chem 1996, 17, 450; Manivet, P.; Masella, M. Chem Phys Lett 1998, 288, 624; Lii, J.-H.; Ma, B.; Allinger, N. L. J Comp Chem 1999, 20, 1593; Naidoo, K. J.; Kuttel, M. J Comp Chem 2001, 22, 445; Momany, F. A.; Willett, J. L.; J Comp Chem 2000, 21, 1204; Crupi, V.; Majolino, D.; Migliardo, P.; Venuti, V. J Phys Chem A 2000, 104, 11000; Bultinck, P.; Van Alsenoy, C.; Goeminne, A. J Phys Chem A 2001, 105, 9203.
- (1996) J Comp Chem , vol.17 , pp. 450
- Reiling, S.¹ Schlenkrich, M.² Brickmann, J.³

8
- 4243576442
- Reiling, S.; Brickmann, J.; Schlenkrich, M.; Bopp, P. A. J Comp Chem 1996, 17, 133; Reiling, S.; Schlenkrich, M.; Brickmann, J. J Comp Chem 1996, 17, 450; Manivet, P.; Masella, M. Chem Phys Lett 1998, 288, 624; Lii, J.-H.; Ma, B.; Allinger, N. L. J Comp Chem 1999, 20, 1593; Naidoo, K. J.; Kuttel, M. J Comp Chem 2001, 22, 445; Momany, F. A.; Willett, J. L.; J Comp Chem 2000, 21, 1204; Crupi, V.; Majolino, D.; Migliardo, P.; Venuti, V. J Phys Chem A 2000, 104, 11000; Bultinck, P.; Van Alsenoy, C.; Goeminne, A. J Phys Chem A 2001, 105, 9203.
- (1998) Chem Phys Lett , vol.288 , pp. 624
- Manivet, P.¹ Masella, M.²

9
- 2042478652
- Reiling, S.; Brickmann, J.; Schlenkrich, M.; Bopp, P. A. J Comp Chem 1996, 17, 133; Reiling, S.; Schlenkrich, M.; Brickmann, J. J Comp Chem 1996, 17, 450; Manivet, P.; Masella, M. Chem Phys Lett 1998, 288, 624; Lii, J.-H.; Ma, B.; Allinger, N. L. J Comp Chem 1999, 20, 1593; Naidoo, K. J.; Kuttel, M. J Comp Chem 2001, 22, 445; Momany, F. A.; Willett, J. L.; J Comp Chem 2000, 21, 1204; Crupi, V.; Majolino, D.; Migliardo, P.; Venuti, V. J Phys Chem A 2000, 104, 11000; Bultinck, P.; Van Alsenoy, C.; Goeminne, A. J Phys Chem A 2001, 105, 9203.
- (1999) J Comp Chem , vol.20 , pp. 1593
- Lii, J.-H.¹ Ma, B.² Allinger, N.L.³

10
- 0001619856
- Reiling, S.; Brickmann, J.; Schlenkrich, M.; Bopp, P. A. J Comp Chem 1996, 17, 133; Reiling, S.; Schlenkrich, M.; Brickmann, J. J Comp Chem 1996, 17, 450; Manivet, P.; Masella, M. Chem Phys Lett 1998, 288, 624; Lii, J.-H.; Ma, B.; Allinger, N. L. J Comp Chem 1999, 20, 1593; Naidoo, K. J.; Kuttel, M. J Comp Chem 2001, 22, 445; Momany, F. A.; Willett, J. L.; J Comp Chem 2000, 21, 1204; Crupi, V.; Majolino, D.; Migliardo, P.; Venuti, V. J Phys Chem A 2000, 104, 11000; Bultinck, P.; Van Alsenoy, C.; Goeminne, A. J Phys Chem A 2001, 105, 9203.
- (2001) J Comp Chem , vol.22 , pp. 445
- Naidoo, K.J.¹ Kuttel, M.²

11
- 0000497293
- Reiling, S.; Brickmann, J.; Schlenkrich, M.; Bopp, P. A. J Comp Chem 1996, 17, 133; Reiling, S.; Schlenkrich, M.; Brickmann, J. J Comp Chem 1996, 17, 450; Manivet, P.; Masella, M. Chem Phys Lett 1998, 288, 624; Lii, J.-H.; Ma, B.; Allinger, N. L. J Comp Chem 1999, 20, 1593; Naidoo, K. J.; Kuttel, M. J Comp Chem 2001, 22, 445; Momany, F. A.; Willett, J. L.; J Comp Chem 2000, 21, 1204; Crupi, V.; Majolino, D.; Migliardo, P.; Venuti, V. J Phys Chem A 2000, 104, 11000; Bultinck, P.; Van Alsenoy, C.; Goeminne, A. J Phys Chem A 2001, 105, 9203.
- (2000) J Comp Chem , vol.21 , pp. 1204
- Momany, F.A.¹ Willett, J.L.²

12
- 0034735821
- Reiling, S.; Brickmann, J.; Schlenkrich, M.; Bopp, P. A. J Comp Chem 1996, 17, 133; Reiling, S.; Schlenkrich, M.; Brickmann, J. J Comp Chem 1996, 17, 450; Manivet, P.; Masella, M. Chem Phys Lett 1998, 288, 624; Lii, J.-H.; Ma, B.; Allinger, N. L. J Comp Chem 1999, 20, 1593; Naidoo, K. J.; Kuttel, M. J Comp Chem 2001, 22, 445; Momany, F. A.; Willett, J. L.; J Comp Chem 2000, 21, 1204; Crupi, V.; Majolino, D.; Migliardo, P.; Venuti, V. J Phys Chem A 2000, 104, 11000; Bultinck, P.; Van Alsenoy, C.; Goeminne, A. J Phys Chem A 2001, 105, 9203.
- (2000) J Phys Chem A , vol.104 , pp. 11000
- Crupi, V.¹ Majolino, D.² Migliardo, P.³ Venuti, V.⁴

13
- 0035846433
- Reiling, S.; Brickmann, J.; Schlenkrich, M.; Bopp, P. A. J Comp Chem 1996, 17, 133; Reiling, S.; Schlenkrich, M.; Brickmann, J. J Comp Chem 1996, 17, 450; Manivet, P.; Masella, M. Chem Phys Lett 1998, 288, 624; Lii, J.-H.; Ma, B.; Allinger, N. L. J Comp Chem 1999, 20, 1593; Naidoo, K. J.; Kuttel, M. J Comp Chem 2001, 22, 445; Momany, F. A.; Willett, J. L.; J Comp Chem 2000, 21, 1204; Crupi, V.; Majolino, D.; Migliardo, P.; Venuti, V. J Phys Chem A 2000, 104, 11000; Bultinck, P.; Van Alsenoy, C.; Goeminne, A. J Phys Chem A 2001, 105, 9203.
- (2001) J Phys Chem A , vol.105 , pp. 9203
- Bultinck, P.¹ Van Alsenoy, C.² Goeminne, A.³

14
- 0000830208
- Almlöf, J.; Stymne, H. Chem Phys Lett 1975, 33, 118; Teppen, B. J.; Cao, M.; Frey, R. F.; van Alsenoy, C.; Miller, D. M.; Schäfer, L. J Mol Struct (Theochem) 1994. 314, 169; Bultinck, P.; Goeminne, A.; Van der Vondel, D. J Mol Struct (Theochem) 1995, 334, 101; Bultinck, P.; Goeminne, A.; Van der Vondel, D. J Mol Struct (Theochem) 1995, 357, 19.
- (1975) Chem Phys Lett , vol.33 , pp. 118
- Almlöf, J.¹ Stymne, H.²

15
- 0000757645
- Almlöf, J.; Stymne, H. Chem Phys Lett 1975, 33, 118; Teppen, B. J.; Cao, M.; Frey, R. F.; van Alsenoy, C.; Miller, D. M.; Schäfer, L. J Mol Struct (Theochem) 1994. 314, 169; Bultinck, P.; Goeminne, A.; Van der Vondel, D. J Mol Struct (Theochem) 1995, 334, 101; Bultinck, P.; Goeminne, A.; Van der Vondel, D. J Mol Struct (Theochem) 1995, 357, 19.
- (1994) J Mol Struct (Theochem) , vol.314 , pp. 169
- Teppen, B.J.¹ Cao, M.² Frey, R.F.³ Van Alsenoy, C.⁴ Miller, D.M.⁵ Schäfer, L.⁶

16
- 0000095237
- Almlöf, J.; Stymne, H. Chem Phys Lett 1975, 33, 118; Teppen, B. J.; Cao, M.; Frey, R. F.; van Alsenoy, C.; Miller, D. M.; Schäfer, L. J Mol Struct (Theochem) 1994. 314, 169; Bultinck, P.; Goeminne, A.; Van der Vondel, D. J Mol Struct (Theochem) 1995, 334, 101; Bultinck, P.; Goeminne, A.; Van der Vondel, D. J Mol Struct (Theochem) 1995, 357, 19.
- (1995) J Mol Struct (Theochem) , vol.334 , pp. 101
- Bultinck, P.¹ Goeminne, A.² Van der Vondel, D.³

17
- 0003056986
- Almlöf, J.; Stymne, H. Chem Phys Lett 1975, 33, 118; Teppen, B. J.; Cao, M.; Frey, R. F.; van Alsenoy, C.; Miller, D. M.; Schäfer, L. J Mol Struct (Theochem) 1994. 314, 169; Bultinck, P.; Goeminne, A.; Van der Vondel, D. J Mol Struct (Theochem) 1995, 334, 101; Bultinck, P.; Goeminne, A.; Van der Vondel, D. J Mol Struct (Theochem) 1995, 357, 19.
- (1995) J Mol Struct (Theochem) , vol.357 , pp. 19
- Bultinck, P.¹ Goeminne, A.² Van der Vondel, D.³

18
- 0347657415
- Crupi, V.; Maisano, G.; Majolino, D.; Migliardo, P.; Venuti, V. J Chem Phys 1998, 109, 7394; Crupi, V.; Maisano, G.; Majolino, D.; Migliardo, P.; Venuti, V. J Phys Chem A 2000, 104, 3933.
- (1998) J Chem Phys , vol.109 , pp. 7394
- Crupi, V.¹ Maisano, G.² Majolino, D.³ Migliardo, P.⁴ Venuti, V.⁵

19
- 0034604143
- Crupi, V.; Maisano, G.; Majolino, D.; Migliardo, P.; Venuti, V. J Chem Phys 1998, 109, 7394; Crupi, V.; Maisano, G.; Majolino, D.; Migliardo, P.; Venuti, V. J Phys Chem A 2000, 104, 3933.
- (2000) J Phys Chem A , vol.104 , pp. 3933
- Crupi, V.¹ Maisano, G.² Majolino, D.³ Migliardo, P.⁴ Venuti, V.⁵

20
- 0001829664
- Bondi, A. J Phys Chem 1964, 68, 44; Pauling, L. C. The Nature of the Chemical Bond; Cornell University Press; Ithaca, NY, 1946; 2nd ed., p 187; Rowland, R. S.; Taylor, R. J Phys Chem 1996, 100, 7384.
- (1964) J Phys Chem , vol.68 , pp. 44
- Bondi, A.¹

21
- 0003438540
- Cornell University Press; Ithaca, NY, 2nd ed.
- Bondi, A. J Phys Chem 1964, 68, 44; Pauling, L. C. The Nature of the Chemical Bond; Cornell University Press; Ithaca, NY, 1946; 2nd ed., p 187; Rowland, R. S.; Taylor, R. J Phys Chem 1996, 100, 7384.
- (1946) The Nature of the Chemical Bond , pp. 187
- Pauling, L.C.¹

22
- 33748546968
- Bondi, A. J Phys Chem 1964, 68, 44; Pauling, L. C. The Nature of the Chemical Bond; Cornell University Press; Ithaca, NY, 1946; 2nd ed., p 187; Rowland, R. S.; Taylor, R. J Phys Chem 1996, 100, 7384.
- (1996) J Phys Chem , vol.100 , pp. 7384
- Rowland, R.S.¹ Taylor, R.²

23
- 0004133516
- Gaussian, Inc.; Pittsburgh, PA
- Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A.; Gaussian 98, revision A.7; Gaussian, Inc.; Pittsburgh, PA, 1998.
- (1998) Gaussian 98, Revision A.7
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Scuseria, G.E.⁴ Robb, M.A.⁵ Cheeseman, J.R.⁶ Zakrzewski, V.G.⁷ Montgomery J.A., Jr.⁸ Stratmann, R.E.⁹ Burant, J.C.¹⁰ Dapprich, S.¹¹ Millam, J.M.¹² Daniels, A.D.¹³ Kudin, K.N.¹⁴ Strain, M.C.¹⁵ Farkas, O.¹⁶ Tomasi, J.¹⁷ Barone, V.¹⁸ Cossi, M.¹⁹ Cammi, R.²⁰ more..

24
- 25044455217
- Head-Gordon, M.; Pople, J. A.; Frisch, M. J. Chem Phys Lett 1988, 153, 503; Frisch, M. J.; Head-Gordon, M.; Pople, J. A. Chem Phys Lett 1990, 166, 275; Frisch, M. J.; Head-Gordon, M.; Pople, J. A. Chem Phys Lett 1990, 166, 281.
- (1988) Chem Phys Lett , vol.153 , pp. 503
- Head-Gordon, M.¹ Pople, J.A.² Frisch, M.J.³

25
- 0001006433
- Head-Gordon, M.; Pople, J. A.; Frisch, M. J. Chem Phys Lett 1988, 153, 503; Frisch, M. J.; Head-Gordon, M.; Pople, J. A. Chem Phys Lett 1990, 166, 275; Frisch, M. J.; Head-Gordon, M.; Pople, J. A. Chem Phys Lett 1990, 166, 281.
- (1990) Chem Phys Lett , vol.166 , pp. 275
- Frisch, M.J.¹ Head-Gordon, M.² Pople, J.A.³

26
- 0004214970
- Head-Gordon, M.; Pople, J. A.; Frisch, M. J. Chem Phys Lett 1988, 153, 503; Frisch, M. J.; Head-Gordon, M.; Pople, J. A. Chem Phys Lett 1990, 166, 275; Frisch, M. J.; Head-Gordon, M.; Pople, J. A. Chem Phys Lett 1990, 166, 281.
- (1990) Chem Phys Lett , vol.166 , pp. 281
- Frisch, M.J.¹ Head-Gordon, M.² Pople, J.A.³

27
- 9444290281
- Gauss, J. J Chem Phys 1993, 99, 3629.
- (1993) J Chem Phys , vol.99 , pp. 3629
- Gauss, J.¹

28
- 1242268874
- Cheeseman, J. R.; Trucks, G. W.; Keith, T. A.; Frisch, M. J. J Chem Phys 1996, 104, 5497; Wiberg, K. B. J Comp Chem 1999, 20, 1299.
- (1996) J Chem Phys , vol.104 , pp. 5497
- Cheeseman, J.R.¹ Trucks, G.W.² Keith, T.A.³ Frisch, M.J.⁴

29
- 0001163477
- Cheeseman, J. R.; Trucks, G. W.; Keith, T. A.; Frisch, M. J. J Chem Phys 1996, 104, 5497; Wiberg, K. B. J Comp Chem 1999, 20, 1299.
- (1999) J Comp Chem , vol.20 , pp. 1299
- Wiberg, K.B.¹

30
- 0345491105
- Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785; Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem Phys Lett 1989, 157, 200; Becke, A. D. J Chem Phys 1993, 98, 5648; Pople, J, A.; Head-Gordon, M.; Fox, D. J.; Raghavachari, K.; Curtiss, L. A. J Chem Phys 1989, 90, 5622; Curtiss, L. A.; Jones, C.; Trucks, G. W.; Raghavachari, K.; Pople, J. A. J Chem Phys 1990, 93, 2537.
- (1988) Phys Rev B , vol.37 , pp. 785
- Lee, C.¹ Yang, W.² Parr, R.G.³

31
- 0038596731
- Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785; Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem Phys Lett 1989, 157, 200; Becke, A. D. J Chem Phys 1993, 98, 5648; Pople, J, A.; Head-Gordon, M.; Fox, D. J.; Raghavachari, K.; Curtiss, L. A. J Chem Phys 1989, 90, 5622; Curtiss, L. A.; Jones, C.; Trucks, G. W.; Raghavachari, K.; Pople, J. A. J Chem Phys 1990, 93, 2537.
- (1989) Chem Phys Lett , vol.157 , pp. 200
- Miehlich, B.¹ Savin, A.² Stoll, H.³ Preuss, H.⁴

32
- 0000189651
- Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785; Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem Phys Lett 1989, 157, 200; Becke, A. D. J Chem Phys 1993, 98, 5648; Pople, J, A.; Head-Gordon, M.; Fox, D. J.; Raghavachari, K.; Curtiss, L. A. J Chem Phys 1989, 90, 5622; Curtiss, L. A.; Jones, C.; Trucks, G. W.; Raghavachari, K.; Pople, J. A. J Chem Phys 1990, 93, 2537.
- (1993) J Chem Phys , vol.98 , pp. 5648
- Becke, A.D.¹

33
- 36549094943
- Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785; Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem Phys Lett 1989, 157, 200; Becke, A. D. J Chem Phys 1993, 98, 5648; Pople, J, A.; Head-Gordon, M.; Fox, D. J.; Raghavachari, K.; Curtiss, L. A. J Chem Phys 1989, 90, 5622; Curtiss, L. A.; Jones, C.; Trucks, G. W.; Raghavachari, K.; Pople, J. A. J Chem Phys 1990, 93, 2537.
- (1989) J Chem Phys , vol.90 , pp. 5622
- Pople, J.A.¹ Head-Gordon, M.² Fox, D.J.³ Raghavachari, K.⁴ Curtiss, L.A.⁵

34
- 0000664876
- Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785; Miehlich, B.; Savin, A.; Stoll, H.; Preuss, H. Chem Phys Lett 1989, 157, 200; Becke, A. D. J Chem Phys 1993, 98, 5648; Pople, J, A.; Head-Gordon, M.; Fox, D. J.; Raghavachari, K.; Curtiss, L. A. J Chem Phys 1989, 90, 5622; Curtiss, L. A.; Jones, C.; Trucks, G. W.; Raghavachari, K.; Pople, J. A. J Chem Phys 1990, 93, 2537.
- (1990) J Chem Phys , vol.93 , pp. 2537
- Curtiss, L.A.¹ Jones, C.² Trucks, G.W.³ Raghavachari, K.⁴ Pople, J.A.⁵

35
- 0003454331
- Dobson, J. F.; Vignale, G.; Das, M. P., Eds.; Plenum Press: New York
- Burke, K.; Perdew, J. P.; Wang, Y. In Electronic Density Functional Theory: Recent Progress and New Directions; Dobson, J. F.; Vignale, G.; Das, M. P., Eds.; Plenum Press: New York, 1998; Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys Rev B 1992, 46, 6671; Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys Rev B 1993, 48; Perdew, J. P.; Burke, K.; Wang, Y. Phys Rev B 1996, 54, 16533.
- (1998) Electronic Density Functional Theory: Recent Progress and New Directions
- Burke, K.¹ Perdew, J.P.² Wang, Y.³

36
- 23244460838
- Burke, K.; Perdew, J. P.; Wang, Y. In Electronic Density Functional Theory: Recent Progress and New Directions; Dobson, J. F.; Vignale, G.; Das, M. P., Eds.; Plenum Press: New York, 1998; Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys Rev B 1992, 46, 6671; Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys Rev B 1993, 48; Perdew, J. P.; Burke, K.; Wang, Y. Phys Rev B 1996, 54, 16533.
- (1992) Phys Rev B , vol.46 , pp. 6671
- Perdew, J.P.¹ Chevary, J.A.² Vosko, S.H.³ Jackson, K.A.⁴ Pederson, M.R.⁵ Singh, D.J.⁶ Fiolhais, C.⁷

37
- 4244118069
- Burke, K.; Perdew, J. P.; Wang, Y. In Electronic Density Functional Theory: Recent Progress and New Directions; Dobson, J. F.; Vignale, G.; Das, M. P., Eds.; Plenum Press: New York, 1998; Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys Rev B 1992, 46, 6671; Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys Rev B 1993, 48; Perdew, J. P.; Burke, K.; Wang, Y. Phys Rev B 1996, 54, 16533.
- (1993) Phys Rev B , vol.48
- Perdew, J.P.¹ Chevary, J.A.² Vosko, S.H.³ Jackson, K.A.⁴ Pederson, M.R.⁵ Singh, D.J.⁶ Fiolhais, C.⁷

38
- 2842565972
- Burke, K.; Perdew, J. P.; Wang, Y. In Electronic Density Functional Theory: Recent Progress and New Directions: Dobson, J. F.; Vignale, G.; Das, M. P., Eds.; Plenum Press: New York, 1998; Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys Rev B 1992, 46, 6671; Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys Rev B 1993, 48; Perdew, J. P.; Burke, K.; Wang, Y. Phys Rev B 1996, 54, 16533.
- (1996) Phys Rev B , vol.54 , pp. 16533
- Perdew, J.P.¹ Burke, K.² Wang, Y.³

39
- 11144255959
- Becke, A. D. J Chem Phys 1996, 104, 1040; Adamo, C.; Barone, V. Chem Phys Lett 1997, 274, 242; Adamo, C.; Barone, V. J Comput Chem 1998, 19, 418; Adamo, C.; Barone, V.; J Chem Phys 1998, 108, 664.
- (1996) J Chem Phys , vol.104 , pp. 1040
- Becke, A.D.¹

40
- 0031206621
- Becke, A. D. J Chem Phys 1996, 104, 1040; Adamo, C.; Barone, V. Chem Phys Lett 1997, 274, 242; Adamo, C.; Barone, V. J Comput Chem 1998, 19, 418; Adamo, C.; Barone, V.; J Chem Phys 1998, 108, 664.
- (1997) Chem Phys Lett , vol.274 , pp. 242
- Adamo, C.¹ Barone, V.²

41
- 0000888764
- Becke, A. D. J Chem Phys 1996, 104, 1040; Adamo, C.; Barone, V. Chem Phys Lett 1997, 274, 242; Adamo, C.; Barone, V. J Comput Chem 1998, 19, 418; Adamo, C.; Barone, V.; J Chem Phys 1998, 108, 664.
- (1998) J Comput Chem , vol.19 , pp. 418
- Adamo, C.¹ Barone, V.²

42
- 11244326290
- Becke, A. D. J Chem Phys 1996, 104, 1040; Adamo, C.; Barone, V. Chem Phys Lett 1997, 274, 242; Adamo, C.; Barone, V. J Comput Chem 1998, 19, 418; Adamo, C.; Barone, V.; J Chem Phys 1998, 108, 664.
- (1998) J Chem Phys , vol.108 , pp. 664
- Adamo, C.¹ Barone, V.²

43
- 4243553426
- Becke, A. D. Phys Rev A 1988, 38, 3098; J Chem Phys 1993, 98, 1372; J Chem Phys 1993, 98, 5648; J Chem Phys 1996, 104, 1040; Stephens, P. J.; Devlin, F. J.; Frisch, M. J.; Chabalowski, C. F. J Phys Chem 1994, 98, 11623.
- (1988) Phys Rev A , vol.38 , pp. 3098
- Becke, A.D.¹

44
- 34250817103
- Becke, A. D. Phys Rev A 1988, 38, 3098; J Chem Phys 1993, 98, 1372; J Chem Phys 1993, 98, 5648; J Chem Phys 1996, 104, 1040; Stephens, P. J.; Devlin, F. J.; Frisch, M. J.; Chabalowski, C. F. J Phys Chem 1994, 98, 11623.
- (1993) J Chem Phys , vol.98 , pp. 1372

45
- 0000189651
- Becke, A. D. Phys Rev A 1988, 38, 3098; J Chem Phys 1993, 98, 1372; J Chem Phys 1993, 98, 5648; J Chem Phys 1996, 104, 1040; Stephens, P. J.; Devlin, F. J.; Frisch, M. J.; Chabalowski, C. F. J Phys Chem 1994, 98, 11623.
- (1993) J Chem Phys , vol.98 , pp. 5648

46
- 11144255959
- Becke, A. D. Phys Rev A 1988, 38, 3098; J Chem Phys 1993, 98, 1372; J Chem Phys 1993, 98, 5648; J Chem Phys 1996, 104, 1040; Stephens, P. J.; Devlin, F. J.; Frisch, M. J.; Chabalowski, C. F. J Phys Chem 1994, 98, 11623.
- (1996) J Chem Phys , vol.104 , pp. 1040

47
- 33751157732
- Becke, A. D. Phys Rev A 1988, 38, 3098; J Chem Phys 1993, 98, 1372; J Chem Phys 1993, 98, 5648; J Chem Phys 1996, 104, 1040; Stephens, P. J.; Devlin, F. J.; Frisch, M. J.; Chabalowski, C. F. J Phys Chem 1994, 98, 11623.
- (1994) J Phys Chem , vol.98 , pp. 11623
- Stephens, P.J.¹ Devlin, F.J.² Frisch, M.J.³ Chabalowski, C.F.⁴

48
- 0003422992
- Gaussian Inc.: Pittsburgh
- Foresmann, J. B.; Frisch, A. E. Exploring Chemistry with Electronic Structure Methods; Gaussian Inc.: Pittsburgh, 1996.
- (1996) Exploring Chemistry with Electronic Structure Methods
- Foresmann, J.B.¹ Frisch, A.E.²

49
- 0030169466
- UMIST, Engl, EU
- MORPHY98, a topological analysis program written by PLA Popelier with a contribution from RGA Bone (UMIST, Engl, EU); Popelier, P. L. A. Comp Phys Commun 1996, 93, 212; Popelier, P. L. A. Theor Chim Acta 1994, 87, 465; Popelier, P. L. A. Mol Phys 1996, 87, 1169; Popelier, P. L. A. Comp Phys Commun 1998, 108, 180; Popelier, P. L. A. Can J Chem 1996, 74, 829.
- MORPHY98, A Topological Analysis Program
- Popelier, P.L.A.¹ Bone, R.G.A.²

50
- 0030083713
- MORPHY98, a topological analysis program written by PLA Popelier with a contribution from RGA Bone (UMIST, Engl, EU); Popelier, P. L. A. Comp Phys Commun 1996, 93, 212; Popelier, P. L. A. Theor Chim Acta 1994, 87, 465; Popelier, P. L. A. Mol Phys 1996, 87, 1169; Popelier, P. L. A. Comp Phys Commun 1998, 108, 180; Popelier, P. L. A. Can J Chem 1996, 74, 829.
- (1996) Comp Phys Commun , vol.93 , pp. 212
- Popelier, P.L.A.¹

51
- 0001285596
- MORPHY98, a topological analysis program written by PLA Popelier with a contribution from RGA Bone (UMIST, Engl, EU); Popelier, P. L. A. Comp Phys Commun 1996, 93, 212; Popelier, P. L. A. Theor Chim Acta 1994, 87, 465; Popelier, P. L. A. Mol Phys 1996, 87, 1169; Popelier, P. L. A. Comp Phys Commun 1998, 108, 180; Popelier, P. L. A. Can J Chem 1996, 74, 829.
- (1994) Theor Chim Acta , vol.87 , pp. 465
- Popelier, P.L.A.¹

52
- 0000045208
- MORPHY98, a topological analysis program written by PLA Popelier with a contribution from RGA Bone (UMIST, Engl, EU); Popelier, P. L. A. Comp Phys Commun 1996, 93, 212; Popelier, P. L. A. Theor Chim Acta 1994, 87, 465; Popelier, P. L. A. Mol Phys 1996, 87, 1169; Popelier, P. L. A. Comp Phys Commun 1998, 108, 180; Popelier, P. L. A. Can J Chem 1996, 74, 829.
- (1996) Mol Phys , vol.87 , pp. 1169
- Popelier, P.L.A.¹

53
- 0001660948
- MORPHY98, a topological analysis program written by PLA Popelier with a contribution from RGA Bone (UMIST, Engl, EU); Popelier, P. L. A. Comp Phys Commun 1996, 93, 212; Popelier, P. L. A. Theor Chim Acta 1994, 87, 465; Popelier, P. L. A. Mol Phys 1996, 87, 1169; Popelier, P. L. A. Comp Phys Commun 1998, 108, 180; Popelier, P. L. A. Can J Chem 1996, 74, 829.
- (1998) Comp Phys Commun , vol.108 , pp. 180
- Popelier, P.L.A.¹

54
- 0030169466
- MORPHY98, a topological analysis program written by PLA Popelier with a contribution from RGA Bone (UMIST, Engl, EU); Popelier, P. L. A. Comp Phys Commun 1996, 93, 212; Popelier, P. L. A. Theor Chim Acta 1994, 87, 465; Popelier, P. L. A. Mol Phys 1996, 87, 1169; Popelier, P. L. A. Comp Phys Commun 1998, 108, 180; Popelier, P. L. A. Can J Chem 1996, 74, 829.
- (1996) Can J Chem , vol.74 , pp. 829
- Popelier, P.L.A.¹

55
- 0037954322
- Biegler-König, F. J Comp Chem 2000, 21, 1040; Biegler-König, F.; Schönbohm, J.; Bayles, D. J Comp Chem 2001, 22, 545.
- (2000) J Comp Chem , vol.21 , pp. 1040
- Biegler-König, F.¹

56
- 0035871851
- Biegler-König, F. J Comp Chem 2000, 21, 1040; Biegler-König, F.; Schönbohm, J.; Bayles, D. J Comp Chem 2001, 22, 545.
- (2001) J Comp Chem , vol.22 , pp. 545
- Biegler-König, F.¹ Schönbohm, J.² Bayles, D.³

57
- 0037616332
- note
- Diol structures referred in this paper: 12EG = ethane-1,2-diol; 13PG = propane-1,3-diol; 14BD = butane-1,4-diol; 15PD = pentane1,5-diol; 16HD = hexane-l,6-diol.

58
- 84986512474
- Brooks, B. R.; Bruccoleri, R. E.; Olafson, B. D.; States, D. J.; Swaminathan, A.; Karplus, M. J Comput Chem 1983, 4, 187.
- (1983) J Comput Chem , vol.4 , pp. 187
- Brooks, B.R.¹ Bruccoleri, R.E.² Olafson, B.D.³ States, D.J.⁴ Swaminathan, A.⁵ Karplus, M.⁶

59
- 0042067712
- Radom, C.; Lathan, W. A.; Hehre, W. J.; Pople, J. A. J Am Chem Soc 1973, 95, 693.
- (1973) J Am Chem Soc , vol.95 , pp. 693
- Radom, C.¹ Lathan, W.A.² Hehre, W.J.³ Pople, J.A.⁴

60
- 0001180452
- Bone, R. G. A.; Bader, R. F. W. J Phys Chem 1996, 100, 10892.
- (1996) J Phys Chem , vol.100 , pp. 10892
- Bone, R.G.A.¹ Bader, R.F.W.²

61
- 0036494968
- Valdés, H.; Sordo, J. A. J Comp Chem 2002, 23, 444.
- (2002) J Comp Chem , vol.23 , pp. 444
- Valdés, H.¹ Sordo, J.A.²

62
- 0001386474
- Madsen, D.; Flensburg, C.; Larsen, S. J Phys Chem A 1998, 102, 2177.
- (1998) J Phys Chem A , vol.102 , pp. 2177
- Madsen, D.¹ Flensburg, C.² Larsen, S.³

63
- 84987093700
- Krishnan, R.; Pople, J. A. Int J Quantum Chem 1978, 14, 91.
- (1978) Int J Quantum Chem , vol.14 , pp. 91
- Krishnan, R.¹ Pople, J.A.²

64
- 84987097935
- Pople, J. A.; Krishnan, R.; Schlegel, H. B.; Binkley, J. S. Int J Quantum Chem 1978, XIV, 545; Cizek, J. Adv Chem Phys 1969, 14, 35; Purvis, G. D.; Bartlett, R. J. J Chem Phys 1982, 76, 1910; Scuseria, G. E.; Janssen, C. L.; Schaefer, H. F. J Chem Phys 1988, 89, 7382; Scuseria, G. E.; Schaefer, H. F. J Chem Phys 1989, 90, 3700; Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J Chem Phys 1987, 87, 5968.
- (1978) Int J Quantum Chem , vol.14 , pp. 545
- Pople, J.A.¹ Krishnan, R.² Schlegel, H.B.³ Binkley, J.S.⁴

65
- 0001802479
- Pople, J. A.; Krishnan, R.; Schlegel, H. B.; Binkley, J. S. Int J Quantum Chem 1978, XIV, 545; Cizek, J. Adv Chem Phys 1969, 14, 35; Purvis, G. D.; Bartlett, R. J. J Chem Phys 1982, 76, 1910; Scuseria, G. E.; Janssen, C. L.; Schaefer, H. F. J Chem Phys 1988, 89, 7382; Scuseria, G. E.; Schaefer, H. F. J Chem Phys 1989, 90, 3700; Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J Chem Phys 1987, 87, 5968.
- (1969) Adv Chem Phys , vol.14 , pp. 35
- Cizek, J.¹

66
- 0000122016
- Pople, J. A.; Krishnan, R.; Schlegel, H. B.; Binkley, J. S. Int J Quantum Chem 1978, XIV, 545; Cizek, J. Adv Chem Phys 1969, 14, 35; Purvis, G. D.; Bartlett, R. J. J Chem Phys 1982, 76, 1910; Scuseria, G. E.; Janssen, C. L.; Schaefer, H. F. J Chem Phys 1988, 89, 7382; Scuseria, G. E.; Schaefer, H. F. J Chem Phys 1989, 90, 3700; Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J Chem Phys 1987, 87, 5968.
- (1982) J Chem Phys , vol.76 , pp. 1910
- Purvis, G.D.¹ Bartlett, R.J.²

67
- 36549098398
- Pople, J. A.; Krishnan, R.; Schlegel, H. B.; Binkley, J. S. Int J Quantum Chem 1978, XIV, 545; Cizek, J. Adv Chem Phys 1969, 14, 35; Purvis, G. D.; Bartlett, R. J. J Chem Phys 1982, 76, 1910; Scuseria, G. E.; Janssen, C. L.; Schaefer, H. F. J Chem Phys 1988, 89, 7382; Scuseria, G. E.; Schaefer, H. F. J Chem Phys 1989, 90, 3700; Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J Chem Phys 1987, 87, 5968.
- (1988) J Chem Phys , vol.89 , pp. 7382
- Scuseria, G.E.¹ Janssen, C.L.² Schaefer, H.F.³

68
- 36549094556
- Pople, J. A.; Krishnan, R.; Schlegel, H. B.; Binkley, J. S. Int J Quantum Chem 1978, XIV, 545; Cizek, J. Adv Chem Phys 1969, 14, 35; Purvis, G. D.; Bartlett, R. J. J Chem Phys 1982, 76, 1910; Scuseria, G. E.; Janssen, C. L.; Schaefer, H. F. J Chem Phys 1988, 89, 7382; Scuseria, G. E.; Schaefer, H. F. J Chem Phys 1989, 90, 3700; Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J Chem Phys 1987, 87, 5968.
- (1989) J Chem Phys , vol.90 , pp. 3700
- Scuseria, G.E.¹ Schaefer, H.F.²

69
- 0011682081
- Pople, J. A.; Krishnan, R.; Schlegel, H. B.; Binkley, J. S. Int J Quantum Chem 1978, XIV, 545; Cizek, J. Adv Chem Phys 1969, 14, 35; Purvis, G. D.; Bartlett, R. J. J Chem Phys 1982, 76, 1910; Scuseria, G. E.; Janssen, C. L.; Schaefer, H. F. J Chem Phys 1988, 89, 7382; Scuseria, G. E.; Schaefer, H. F. J Chem Phys 1989, 90, 3700; Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J Chem Phys 1987, 87, 5968.
- (1987) J Chem Phys , vol.87 , pp. 5968
- Pople, J.A.¹ Head-Gordon, M.² Raghavachari, K.³

70
- 0003998388
- CRC Press: Boca Raton, FL, 75th ed.
- Lide, D. R. Handbook of Chemistry and Physics; CRC Press: Boca Raton, FL, 1995, 75th ed.
- (1995) Handbook of Chemistry and Physics
- Lide, D.R.¹

71
- 0011083273
- Scott, A. P.; Radom, L. J Phys Chem 1996, 100, 16502.
- (1996) J Phys Chem , vol.100 , pp. 16502
- Scott, A.P.¹ Radom, L.²

72
- 0032003674
- Baker, J.; Jarzecki, A. A.; Pulay, P. J Phys Chem A 1998, 102, 1412.
- (1998) J Phys Chem A , vol.102 , pp. 1412
- Baker, J.¹ Jarzecki, A.A.² Pulay, P.³

73
- 36849132880
- Badger, R. M.; Bauer, S. H. J Chem Phys 1937, 5, 839; Badger, R. M. J Chem Phys 1940, 8, 288.
- (1937) J Chem Phys , vol.5 , pp. 839
- Badger, R.M.¹ Bauer, S.H.²

74
- 0038291893
- Badger, R. M.; Bauer, S. H. J Chem Phys 1937, 5, 839; Badger, R. M. J Chem Phys 1940, 8, 288.
- (1940) J Chem Phys , vol.8 , pp. 288
- Badger, R.M.¹

75
- 0001728956
- Bangal, P. R.; Chakravorti, S. J Phys Chem A 1999, 103, 8585; Zadorozhnyi, B. A.; Ischenko, I. K. Opt Spectroscop 1965, 19, 306.
- (1999) J Phys Chem A , vol.103 , pp. 8585
- Bangal, P.R.¹ Chakravorti, S.²

76
- 0000539541
- Bangal, P. R.; Chakravorti, S. J Phys Chem A 1999, 103, 8585; Zadorozhnyi, B. A.; Ischenko, I. K. Opt Spectroscop 1965, 19, 306.
- (1965) Opt Spectroscop , vol.19 , pp. 306
- Zadorozhnyi, B.A.¹ Ischenko, I.K.²

77
- 33751136366
- Abraham, M. H.; Prior, D. V.; Schulz, R. A.; Morris, J. J.; Taylor, P. J. J Chem Soc Faraday Trans 1998, 94, 879.
- (1998) J Chem Soc Faraday Trans , vol.94 , pp. 879
- Abraham, M.H.¹ Prior, D.V.² Schulz, R.A.³ Morris, J.J.⁴ Taylor, P.J.⁵

78
- 0000837770
- Lii, J.-H.; Allinger, N. L. J Comput Chem 1998, 19, 1001; Lii, J.-H.; In Encyclopedia of Computational Chemistry, 1271, Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, R. A.; Schaefer, H. F., III, Schreiner, P. R.; Eds.; John Wiley & Sons: Chichester, UK, 1998; p 1271; Lii, J.-H.; Allinger, N. L., unpublished work.
- (1998) J Comput Chem , vol.19 , pp. 1001
- Lii, J.-H.¹ Allinger, N.L.²

79
- 0002893560
- Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, R. A.; Schaefer, H. F., III, Schreiner, P. R.; Eds.; John Wiley & Sons: Chichester, UK
- Lii, J.-H.; Allinger, N. L. J Comput Chem 1998, 19, 1001; Lii, J.-H.; In Encyclopedia of Computational Chemistry, 1271, Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, R. A.; Schaefer, H. F., III, Schreiner, P. R.; Eds.; John Wiley & Sons: Chichester, UK, 1998; p 1271; Lii, J.-H.; Allinger, N. L., unpublished work.
- (1998) Encyclopedia of Computational Chemistry , vol.1271 , pp. 1271
- Lii, J.-H.¹

80
- 0037616327
- unpublished work
- Lii, J.-H.; Allinger, N. L. J Comput Chem 1998, 19, 1001; Lii, J.-H.; In Encyclopedia of Computational Chemistry, 1271, Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, R. A.; Schaefer, H. F., III, Schreiner, P. R.; Eds.; John Wiley & Sons: Chichester, UK, 1998; p 1271; Lii, J.-H.; Allinger, N. L., unpublished work.
- Lii, J.-H.¹ Allinger, N.L.²

81
- 0011030758
- Theoretical Chemistry Institute, University of Wisconsin: Madison, WI
- Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Bohmann, J. A.; Morales, C. M.; Weinhold, F. NBO 5.0 Program; Theoretical Chemistry Institute, University of Wisconsin: Madison, WI, 2001.
- (2001) NBO 5.0 Program
- Glendening, E.D.¹ Badenhoop, J.K.² Reed, A.E.³ Carpenter, J.E.⁴ Bohmann, J.A.⁵ Morales, C.M.⁶ Weinhold, F.⁷

82
- 0011083499
- Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem Rev 1988, 88, 899; Weinhold, F. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer, H. F.; Schreiner, P. R.; Eds.; John Wiley & Sons: Chichester, UK, 1998, 1792; Foster, J. P.; Weinholed, F. J Am Chem Soc 1980, 102, 7211; Reed, A. E.; Weinhold, F. J Chem Phys 1983, 78, 4066; Reed, A. E.; Weinstock, R. B.; Weinhold, F. J Chem Phys 1985, 83, 735; Reed, A. E.; Weinhold, F. J Chem Phys 1985, 83, 1736.
- (1988) Chem Rev , vol.88 , pp. 899
- Reed, A.E.¹ Curtiss, L.A.² Weinhold, F.³

83
- 0000097150
- Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer, H. F.; Schreiner, P. R.; Eds.; John Wiley & Sons: Chichester, UK
- Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem Rev 1988, 88, 899; Weinhold, F. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer, H. F.; Schreiner, P. R.; Eds.; John Wiley & Sons: Chichester, UK, 1998, 1792; Foster, J. P.; Weinholed, F. J Am Chem Soc 1980, 102, 7211; Reed, A. E.; Weinhold, F. J Chem Phys 1983, 78, 4066; Reed, A. E.; Weinstock, R. B.; Weinhold, F. J Chem Phys 1985, 83, 735; Reed, A. E.; Weinhold, F. J Chem Phys 1985, 83, 1736.
- (1998) Encyclopedia of Computational Chemistry , pp. 1792
- Weinhold, F.¹

84
- 33744614883
- Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem Rev 1988, 88, 899; Weinhold, F. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer, H. F.; Schreiner, P. R.; Eds.; John Wiley & Sons: Chichester, UK, 1998, 1792; Foster, J. P.; Weinholed, F. J Am Chem Soc 1980, 102, 7211; Reed, A. E.; Weinhold, F. J Chem Phys 1983, 78, 4066; Reed, A. E.; Weinstock, R. B.; Weinhold, F. J Chem Phys 1985, 83, 735; Reed, A. E.; Weinhold, F. J Chem Phys 1985, 83, 1736.
- (1980) J Am Chem Soc , vol.102 , pp. 7211
- Foster, J.P.¹ Weinholed, F.²

85
- 36749116113
- Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem Rev 1988, 88, 899; Weinhold, F. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer, H. F.; Schreiner, P. R.; Eds.; John Wiley & Sons: Chichester, UK, 1998, 1792; Foster, J. P.; Weinholed, F. J Am Chem Soc 1980, 102, 7211; Reed, A. E.; Weinhold, F. J Chem Phys 1983, 78, 4066; Reed, A. E.; Weinstock, R. B.; Weinhold, F. J Chem Phys 1985, 83, 735; Reed, A. E.; Weinhold, F. J Chem Phys 1985, 83, 1736.
- (1983) J Chem Phys , vol.78 , pp. 4066
- Reed, A.E.¹ Weinhold, F.²

86
- 36148995600
- Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem Rev 1988, 88, 899; Weinhold, F. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer, H. F.; Schreiner, P. R.; Eds.; John Wiley & Sons: Chichester, UK, 1998, 1792; Foster, J. P.; Weinholed, F. J Am Chem Soc 1980, 102, 7211; Reed, A. E.; Weinhold, F. J Chem Phys 1983, 78, 4066; Reed, A. E.; Weinstock, R. B.; Weinhold, F. J Chem Phys 1985, 83, 735; Reed, A. E.; Weinhold, F. J Chem Phys 1985, 83, 1736.
- (1985) J Chem Phys , vol.83 , pp. 735
- Reed, A.E.¹ Weinstock, R.B.² Weinhold, F.³

87
- 36549103221
- Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem Rev 1988, 88, 899; Weinhold, F. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R.; Allinger, N. L.; Clark, T.; Gasteiger, J.; Kollman, P. A.; Schaefer, H. F.; Schreiner, P. R.; Eds.; John Wiley & Sons: Chichester, UK, 1998, 1792; Foster, J. P.; Weinholed, F. J Am Chem Soc 1980, 102, 7211; Reed, A. E.; Weinhold, F. J Chem Phys 1983, 78, 4066; Reed, A. E.; Weinstock, R. B.; Weinhold, F. J Chem Phys 1985, 83, 735; Reed, A. E.; Weinhold, F. J Chem Phys 1985, 83, 1736.
- (1985) J Chem Phys , vol.83 , pp. 1736
- Reed, A.E.¹ Weinhold, F.²

88
- 10544219752
- Curtiss, L. A.; Pochatka, D. J.; Reed, A. E.; Weinhold, F. J Chem Phys 1985, 82, 2679; Sekusak, G.; Liedl, K. R.; Sabilijic, A. J Chem Phys A 1998, 102, 1583; Esteban, A. L.; Galache, M. P.; Mora, F.; Diez, E.; Casanueva, J.; Fabian, J. S.; Barone, V.; Peralta, J. E.; Contreras, R. H. J Chem Phys A 2001, 105, 5298.
- (1985) J Chem Phys , vol.82 , pp. 2679
- Curtiss, L.A.¹ Pochatka, D.J.² Reed, A.E.³ Weinhold, F.⁴

89
- 0032003683
- Curtiss, L. A.; Pochatka, D. J.; Reed, A. E.; Weinhold, F. J Chem Phys 1985, 82, 2679; Sekusak, G.; Liedl, K. R.; Sabilijic, A. J Chem Phys A 1998, 102, 1583; Esteban, A. L.; Galache, M. P.; Mora, F.; Diez, E.; Casanueva, J.; Fabian, J. S.; Barone, V.; Peralta, J. E.; Contreras, R. H. J Chem Phys A 2001, 105, 5298.
- (1998) J Chem Phys A , vol.102 , pp. 1583
- Sekusak, G.¹ Liedl, K.R.² Sabilijic, A.³

90
- 0035979118
- Curtiss, L. A.; Pochatka, D. J.; Reed, A. E.; Weinhold, F. J Chem Phys 1985, 82, 2679; Sekusak, G.; Liedl, K. R.; Sabilijic, A. J Chem Phys A 1998, 102, 1583; Esteban, A. L.; Galache, M. P.; Mora, F.; Diez, E.; Casanueva, J.; Fabian, J. S.; Barone, V.; Peralta, J. E.; Contreras, R. H. J Chem Phys A 2001, 105, 5298.
- (2001) J Chem Phys A , vol.105 , pp. 5298
- Esteban, A.L.¹ Galache, M.P.² Mora, F.³ Diez, E.⁴ Casanueva, J.⁵ Fabian, J.S.⁶ Barone, V.⁷ Peralta, J.E.⁸ Contreras, R.H.⁹

91
- 0004025325
- Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin; Madison, WI
- Weinhold, F. NBO 5.0 Program Manual; Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin; Madison, WI, 2001.
- (2001) NBO 5.0 Program Manual
- Weinhold, F.¹

92
- 20544433165
- Bondi, A. J Phys Chem 1964, 68, 441; Pauling, L. C. The Nature of the Chemical Bond, Cornell University Press: Ithaca, NY, 1948; 2nd ed, p 187.
- (1964) J Phys Chem , vol.68 , pp. 441
- Bondi, A.¹

93
- 0003438540
- Cornell University Press: Ithaca, NY, 2nd ed
- Bondi, A. J Phys Chem 1964, 68, 441; Pauling, L. C. The Nature of the Chemical Bond, Cornell University Press: Ithaca, NY, 1948; 2nd ed, p 187.
- (1948) The Nature of the Chemical Bond , pp. 187
- Pauling, L.C.¹

94
- 33748546968
- Rowland, R. S.; Taylor, R. J Phys Chem 1996, 100, 7384.
- (1996) J Phys Chem , vol.100 , pp. 7384
- Rowland, R.S.¹ Taylor, R.²

95
- 0000452835
- Popelier, P. L. A.; Bader, R. F. W. J Phys Chem 1994, 98, 4473; Koch, U.; Popelier, P. L. A. J Phys Chem 1995, 99, 9747; Bader, R. F. W. J Phys Chem A 1998, 102, 7314; Popelier, P. L. A. J Phys Chem 1998, 102, 1873; Popelier, P. L. A.; Logothetis, G. J Organometall Chem 1998, 555, 101; Popelier, P. L. A. Atoms in Molecules: An Introduction; Prentice Hall: Harlow, UK, 2000.
- (1994) J Phys Chem , vol.98 , pp. 4473
- Popelier, P.L.A.¹ Bader, R.F.W.²

96
- 0004592759
- Popelier, P. L. A.; Bader, R. F. W. J Phys Chem 1994, 98, 4473; Koch, U.; Popelier, P. L. A. J Phys Chem 1995, 99, 9747; Bader, R. F. W. J Phys Chem A 1998, 102, 7314; Popelier, P. L. A. J Phys Chem 1998, 102, 1873; Popelier, P. L. A.; Logothetis, G. J Organometall Chem 1998, 555, 101; Popelier, P. L. A. Atoms in Molecules: An Introduction; Prentice Hall: Harlow, UK, 2000.
- (1995) J Phys Chem , vol.99 , pp. 9747
- Koch, U.¹ Popelier, P.L.A.²

97
- 0005355447
- Popelier, P. L. A.; Bader, R. F. W. J Phys Chem 1994, 98, 4473; Koch, U.; Popelier, P. L. A. J Phys Chem 1995, 99, 9747; Bader, R. F. W. J Phys Chem A 1998, 102, 7314; Popelier, P. L. A. J Phys Chem 1998, 102, 1873; Popelier, P. L. A.; Logothetis, G. J Organometall Chem 1998, 555, 101; Popelier, P. L. A. Atoms in Molecules: An Introduction; Prentice Hall: Harlow, UK, 2000.
- (1998) J Phys Chem A , vol.102 , pp. 7314
- Bader, R.F.W.¹

98
- 0000938012
- Popelier, P. L. A.; Bader, R. F. W. J Phys Chem 1994, 98, 4473; Koch, U.; Popelier, P. L. A. J Phys Chem 1995, 99, 9747; Bader, R. F. W. J Phys Chem A 1998, 102, 7314; Popelier, P. L. A. J Phys Chem 1998, 102, 1873; Popelier, P. L. A.; Logothetis, G. J Organometall Chem 1998, 555, 101; Popelier, P. L. A. Atoms in Molecules: An Introduction; Prentice Hall: Harlow, UK, 2000.
- (1998) J Phys Chem , vol.102 , pp. 1873
- Popelier, P.L.A.¹

99
- 0032564993
- Popelier, P. L. A.; Bader, R. F. W. J Phys Chem 1994, 98, 4473; Koch, U.; Popelier, P. L. A. J Phys Chem 1995, 99, 9747; Bader, R. F. W. J Phys Chem A 1998, 102, 7314; Popelier, P. L. A. J Phys Chem 1998, 102, 1873; Popelier, P. L. A.; Logothetis, G. J Organometall Chem 1998, 555, 101; Popelier, P. L. A. Atoms in Molecules: An Introduction; Prentice Hall: Harlow, UK, 2000.
- (1998) J Organometall Chem , vol.555 , pp. 101
- Popelier, P.L.A.¹ Logothetis, G.²

100
- 0003435922
- Prentice Hall: Harlow, UK
- Popelier, P. L. A.; Bader, R. F. W. J Phys Chem 1994, 98, 4473; Koch, U.; Popelier, P. L. A. J Phys Chem 1995, 99, 9747; Bader, R. F. W. J Phys Chem A 1998, 102, 7314; Popelier, P. L. A. J Phys Chem 1998, 102, 1873; Popelier, P. L. A.; Logothetis, G. J Organometall Chem 1998, 555, 101; Popelier, P. L. A. Atoms in Molecules: An Introduction; Prentice Hall: Harlow, UK, 2000.
- (2000) Atoms in Molecules: An Introduction
- Popelier, P.L.A.¹

101
- 0003653494
- International Union of Crystallography Monographs on Crystallography; Oxford University Press: Oxford
- Desiraju, G. R.; Steiner, T. The Weak Hydrogen Bond in Structural Chemistry and Biology; International Union of Crystallography Monographs on Crystallography; Oxford University Press: Oxford, 1999, 9, 507; Steiner, T.; Saenger, W. J Am Chem Soc 1992, 114, 10146; Steiner, T. Chem Commun 1997, 727; Steiner, T.; Lutz, B.; van der Maas, J.; Veldman, N.; Schreurs, A. M. M.; Kroon, J.; Kanters, J. A. Chem Commun 1997, 191; Steiner, T. New J Chem 1998, 1099: Desijaru, G. Ace Chem Res 1991, 24, 290; Pedireddi, V. R.; Desiraju, G. R. Chem Soc Chem Commun 1992, 988.
- (1999) The Weak Hydrogen Bond in Structural Chemistry and Biology , vol.9 , pp. 507
- Desiraju, G.R.¹ Steiner, T.²

102
- 0000496857
- Desiraju, G. R.; Steiner, T. The Weak Hydrogen Bond in Structural Chemistry and Biology; International Union of Crystallography Monographs on Crystallography; Oxford University Press: Oxford, 1999, 9, 507; Steiner, T.; Saenger, W. J Am Chem Soc 1992, 114, 10146; Steiner, T. Chem Commun 1997, 727; Steiner, T.; Lutz, B.; van der Maas, J.; Veldman, N.; Schreurs, A. M. M.; Kroon, J.; Kanters, J. A. Chem Commun 1997, 191; Steiner, T. New J Chem 1998, 1099: Desijaru, G. Ace Chem Res 1991, 24, 290; Pedireddi, V. R.; Desiraju, G. R. Chem Soc Chem Commun 1992, 988.
- (1992) J Am Chem Soc , vol.114 , pp. 10146
- Steiner, T.¹ Saenger, W.²

103
- 1842763826
- Desiraju, G. R.; Steiner, T. The Weak Hydrogen Bond in Structural Chemistry and Biology; International Union of Crystallography Monographs on Crystallography; Oxford University Press: Oxford, 1999, 9, 507; Steiner, T.; Saenger, W. J Am Chem Soc 1992, 114, 10146; Steiner, T. Chem Commun 1997, 727; Steiner, T.; Lutz, B.; van der Maas, J.; Veldman, N.; Schreurs, A. M. M.; Kroon, J.; Kanters, J. A. Chem Commun 1997, 191; Steiner, T. New J Chem 1998, 1099: Desijaru, G. Ace Chem Res 1991, 24, 290; Pedireddi, V. R.; Desiraju, G. R. Chem Soc Chem Commun 1992, 988.
- (1997) Chem Commun , pp. 727
- Steiner, T.¹

104
- 0001655663
- Desiraju, G. R.; Steiner, T. The Weak Hydrogen Bond in Structural Chemistry and Biology; International Union of Crystallography Monographs on Crystallography; Oxford University Press: Oxford, 1999, 9, 507; Steiner, T.; Saenger, W. J Am Chem Soc 1992, 114, 10146; Steiner, T. Chem Commun 1997, 727; Steiner, T.; Lutz, B.; van der Maas, J.; Veldman, N.; Schreurs, A. M. M.; Kroon, J.; Kanters, J. A. Chem Commun 1997, 191; Steiner, T. New J Chem 1998, 1099: Desijaru, G. Ace Chem Res 1991, 24, 290; Pedireddi, V. R.; Desiraju, G. R. Chem Soc Chem Commun 1992, 988.
- (1997) Chem Commun , pp. 191
- Steiner, T.¹ Lutz, B.² Van der Maas, J.³ Veldman, N.⁴ Schreurs, A.M.M.⁵ Kroon, J.⁶ Kanters, J.A.⁷

105
- 0038291889
- Desiraju, G. R.; Steiner, T. The Weak Hydrogen Bond in Structural Chemistry and Biology; International Union of Crystallography Monographs on Crystallography; Oxford University Press: Oxford, 1999, 9, 507; Steiner, T.; Saenger, W. J Am Chem Soc 1992, 114, 10146; Steiner, T. Chem Commun 1997, 727; Steiner, T.; Lutz, B.; van der Maas, J.; Veldman, N.; Schreurs, A. M. M.; Kroon, J.; Kanters, J. A. Chem Commun 1997, 191; Steiner, T. New J Chem 1998, 1099: Desijaru, G. Ace Chem Res 1991, 24, 290; Pedireddi, V. R.; Desiraju, G. R. Chem Soc Chem Commun 1992, 988.
- (1998) New J Chem , pp. 1099
- Steiner, T.¹

106
- 0007116617
- Desiraju, G. R.; Steiner, T. The Weak Hydrogen Bond in Structural Chemistry and Biology; International Union of Crystallography Monographs on Crystallography; Oxford University Press: Oxford, 1999, 9, 507; Steiner, T.; Saenger, W. J Am Chem Soc 1992, 114, 10146; Steiner, T. Chem Commun 1997, 727; Steiner, T.; Lutz, B.; van der Maas, J.; Veldman, N.; Schreurs, A. M. M.; Kroon, J.; Kanters, J. A. Chem Commun 1997, 191; Steiner, T. New J Chem 1998, 1099: Desijaru, G. Ace Chem Res 1991, 24, 290; Pedireddi, V. R.; Desiraju, G. R. Chem Soc Chem Commun 1992, 988.
- (1991) Ace Chem Res , vol.24 , pp. 290
- Desijaru, G.¹

107
- 3242884925
- Desiraju, G. R.; Steiner, T. The Weak Hydrogen Bond in Structural Chemistry and Biology; International Union of Crystallography Monographs on Crystallography; Oxford University Press: Oxford, 1999, 9, 507; Steiner, T.; Saenger, W. J Am Chem Soc 1992, 114, 10146; Steiner, T. Chem Commun 1997, 727; Steiner, T.; Lutz, B.; van der Maas, J.; Veldman, N.; Schreurs, A. M. M.; Kroon, J.; Kanters, J. A. Chem Commun 1997, 191; Steiner, T. New J Chem 1998, 1099: Desijaru, G. Ace Chem Res 1991, 24, 290; Pedireddi, V. R.; Desiraju, G. R. Chem Soc Chem Commun 1992, 988.
- (1992) Chem Soc Chem Commun , pp. 988
- Pedireddi, V.R.¹ Desiraju, G.R.²

108
- 0000837770
- Lu, J.-H.; Allinger, N. L. J Comp Chem 1998, 19, 1001.
- (1998) J Comp Chem , vol.19 , pp. 1001
- Lu, J.-H.¹ Allinger, N.L.²

109
- 0016267973
- Clementi, E.; Roetti, C. Atomic Data Nuclear Data Tables 1974, 14, 177.
- (1974) Atomic Data Nuclear Data Tables , vol.14 , pp. 177
- Clementi, E.¹ Roetti, C.²

110
- 0006032111
- Yang, Z.-Z.; Davidson, E. R. Int J Quantum Chem 1997, 62, 47.
- (1997) Int J Quantum Chem , vol.62 , pp. 47
- Yang, Z.-Z.¹ Davidson, E.R.²

111
- 0032393895
- Alkorta, I.; Rozas, I.; Elguero, J. Theor Chem Acc 1998, 99, 116; Alkorta, I.; Rozas, I.; Elguero, J. J Mol Struct (Theochem) 2000, 537, 139; Alkorta, I.; Rozas, I.; Mó, O.; Yanez, M.; Elguero, J. J Phys Chem A 2001, 105, 7481.
- (1998) Theor Chem Acc , vol.99 , pp. 116
- Alkorta, I.¹ Rozas, I.² Elguero, J.³

112
- 0035848467
- Alkorta, I.; Rozas, I.; Elguero, J. Theor Chem Acc 1998, 99, 116; Alkorta, I.; Rozas, I.; Elguero, J. J Mol Struct (Theochem) 2000, 537, 139; Alkorta, I.; Rozas, I.; Mó, O.; Yanez, M.; Elguero, J. J Phys Chem A 2001, 105, 7481.
- (2000) J Mol Struct (Theochem) , vol.537 , pp. 139
- Alkorta, I.¹ Rozas, I.² Elguero, J.³

113
- 0035833814
- Alkorta, I.; Rozas, I.; Elguero, J. Theor Chem Acc 1998, 99, 116; Alkorta, I.; Rozas, I.; Elguero, J. J Mol Struct (Theochem) 2000, 537, 139; Alkorta, I.; Rozas, I.; Mó, O.; Yanez, M.; Elguero, J. J Phys Chem A 2001, 105, 7481.
- (2001) J Phys Chem A , vol.105 , pp. 7481
- Alkorta, I.¹ Rozas, I.² Mó, O.³ Yanez, M.⁴ Elguero, J.⁵

114
- 0000718891
- Alkorta, I.; Rozas, I.; Elguero, J. Struct Chem 1998, 9, 243; Alkorta, I.; Elguero, J. J Phys Chem A 1999, 103, 272.
- (1998) Struct Chem , vol.9 , pp. 243
- Alkorta, I.¹ Rozas, I.² Elguero, J.³

115
- 0000273571
- Alkorta, I.; Rozas, I.; Elguero, J. Struct Chem 1998, 9, 243; Alkorta, I.; Elguero, J. J Phys Chem A 1999, 103, 272.
- (1999) J Phys Chem A , vol.103 , pp. 272
- Alkorta, I.¹ Elguero, J.²

116
- 0009093138
- Tal, Y. Phys Rev A 1978, 18, 1781; Carlton, T. S. J Chem Phys 1979, 70, 584; Ahlrichs, R.; Hoffmann-Ostenhof, M.; Hoffmann-Ostenhof, T.; Morgan, J. D. Phys Rev A 1981, 23, 2106.
- (1978) Phys Rev A , vol.18 , pp. 1781
- Tal, Y.¹

117
- 4244024142
- Tal, Y. Phys Rev A 1978, 18, 1781; Carlton, T. S. J Chem Phys 1979, 70, 584; Ahlrichs, R.; Hoffmann-Ostenhof, M.; Hoffmann-Ostenhof, T.; Morgan, J. D. Phys Rev A 1981, 23, 2106.
- (1979) J Chem Phys , vol.70 , pp. 584
- Carlton, T.S.¹

118
- 26544437899
- Tal, Y. Phys Rev A 1978, 18, 1781; Carlton, T. S. J Chem Phys 1979, 70, 584; Ahlrichs, R.; Hoffmann-Ostenhof, M.; Hoffmann-Ostenhof, T.; Morgan, J. D. Phys Rev A 1981, 23, 2106.
- (1981) Phys Rev A , vol.23 , pp. 2106
- Ahlrichs, R.¹ Hoffmann-Ostenhof, M.² Hoffmann-Ostenhof, T.³ Morgan, J.D.⁴

119
- 0001398421
- Espinosa, E.; Lecomte, C.; Molins, E.; Veintemillas, S.; Cousson, A.; Paulus, W. Acta Crystallogr 1996, B52, 519; Espinosa, E.; Molins, E.; Lecomte, C. Chem Phys Lett 1998, 285, 170; Espinosa, E.; Lecomte, C.; Molins, E. Chem Phys Lett 1999. 300, 745; Espinosa, E.; Souhassou, M.; Lachekar, H.; Lecomte, C. Acta Crystallogr 1999, B55, 563; Espinosa, E.; Molins, E. J Chem Phys 2000, 113, 5686.
- (1996) Acta Crystallogr , vol.B52 , pp. 519
- Espinosa, E.¹ Lecomte, C.² Molins, E.³ Veintemillas, S.⁴ Cousson, A.⁵ Paulus, W.⁶

120
- 0032549195
- Espinosa, E.; Lecomte, C.; Molins, E.; Veintemillas, S.; Cousson, A.; Paulus, W. Acta Crystallogr 1996, B52, 519; Espinosa, E.; Molins, E.; Lecomte, C. Chem Phys Lett 1998, 285, 170; Espinosa, E.; Lecomte, C.; Molins, E. Chem Phys Lett 1999. 300, 745; Espinosa, E.; Souhassou, M.; Lachekar, H.; Lecomte, C. Acta Crystallogr 1999, B55, 563; Espinosa, E.; Molins, E. J Chem Phys 2000, 113, 5686.
- (1998) Chem Phys Lett , vol.285 , pp. 170
- Espinosa, E.¹ Molins, E.² Lecomte, C.³

121
- 0001006661
- Espinosa, E.; Lecomte, C.; Molins, E.; Veintemillas, S.; Cousson, A.; Paulus, W. Acta Crystallogr 1996, B52, 519; Espinosa, E.; Molins, E.; Lecomte, C. Chem Phys Lett 1998, 285, 170; Espinosa, E.; Lecomte, C.; Molins, E. Chem Phys Lett 1999. 300, 745; Espinosa, E.; Souhassou, M.; Lachekar, H.; Lecomte, C. Acta Crystallogr 1999, B55, 563; Espinosa, E.; Molins, E. J Chem Phys 2000, 113, 5686.
- (1999) Chem Phys Lett , vol.300 , pp. 745
- Espinosa, E.¹ Lecomte, C.² Molins, E.³

122
- 0001194642
- Espinosa, E.; Lecomte, C.; Molins, E.; Veintemillas, S.; Cousson, A.; Paulus, W. Acta Crystallogr 1996, B52, 519; Espinosa, E.; Molins, E.; Lecomte, C. Chem Phys Lett 1998, 285, 170; Espinosa, E.; Lecomte, C.; Molins, E. Chem Phys Lett 1999. 300, 745; Espinosa, E.; Souhassou, M.; Lachekar, H.; Lecomte, C. Acta Crystallogr 1999, B55, 563; Espinosa, E.; Molins, E. J Chem Phys 2000, 113, 5686.
- (1999) Acta Crystallogr , vol.B55 , pp. 563
- Espinosa, E.¹ Souhassou, M.² Lachekar, H.³ Lecomte, C.⁴

123
- 0034300163
- Espinosa, E.; Lecomte, C.; Molins, E.; Veintemillas, S.; Cousson, A.; Paulus, W. Acta Crystallogr 1996, B52, 519; Espinosa, E.; Molins, E.; Lecomte, C. Chem Phys Lett 1998, 285, 170; Espinosa, E.; Lecomte, C.; Molins, E. Chem Phys Lett 1999. 300, 745; Espinosa, E.; Souhassou, M.; Lachekar, H.; Lecomte, C. Acta Crystallogr 1999, B55, 563; Espinosa, E.; Molins, E. J Chem Phys 2000, 113, 5686.
- (2000) J Chem Phys , vol.113 , pp. 5686
- Espinosa, E.¹ Molins, E.²

124
- 3242688589
- Rozas, I.; Alkorta, I.; Elguero, J. J Phys Chem A 1998, 102, 9925; Alkorta, I.; Barrios, L.; Rozas, I.; Elguero, J. J Mol Struct (Theochem) 2000, 496, 131; Gilli, P.; Bertolasi, V.; Ferretti, V.; Gilli, G. J Am Chem Soc 2000, 122, 10405.
- (1998) J Phys Chem A , vol.102 , pp. 9925
- Rozas, I.¹ Alkorta, I.² Elguero, J.³

125
- 0034614406
- Rozas, I.; Alkorta, I.; Elguero, J. J Phys Chem A 1998, 102, 9925; Alkorta, I.; Barrios, L.; Rozas, I.; Elguero, J. J Mol Struct (Theochem) 2000, 496, 131; Gilli, P.; Bertolasi, V.; Ferretti, V.; Gilli, G. J Am Chem Soc 2000, 122, 10405.
- (2000) J Mol Struct (Theochem) , vol.496 , pp. 131
- Alkorta, I.¹ Barrios, L.² Rozas, I.³ Elguero, J.⁴

126
- 0034715461
- Rozas, I.; Alkorta, I.; Elguero, J. J Phys Chem A 1998, 102, 9925; Alkorta, I.; Barrios, L.; Rozas, I.; Elguero, J. J Mol Struct (Theochem) 2000, 496, 131; Gilli, P.; Bertolasi, V.; Ferretti, V.; Gilli, G. J Am Chem Soc 2000, 122, 10405.
- (2000) J Am Chem Soc , vol.122 , pp. 10405
- Gilli, P.¹ Bertolasi, V.² Ferretti, V.³ Gilli, G.⁴

127
- 0001386474
- Madsen, D.; Flensburg, C.; Larsen, S. J Phys Chem A 1998, 102, 2177; Cubero, E.; Orozco, M.; Luque, F. J. Chem Phys Lett 1999, 310, 445; Schiott, B.; Iversen, B. B.; Madsen, G. K. H.; Bruice, T. C. J Am Chem Soc 1998, 120, 12117; Madsen, G. K. H.; Iversen, B. B.; Larsen, F. K.; Kapon, M.; Reisner, G. M.; Herbstein, F. H. J Am Chem Soc 1998, 120, 10040; Gibbs, G. V.; Hill, F. C.; Boisen, M. B.; Downs, R. T. Phys Chem Miner 1998, 25, 585; Flaig, R.; Koritsansky, T.; Zobel, D.; Luger, P. J Am Chem Soc 1998, 120, 2227; Dittrich, B.; Flaig, R.; Koritsansky, T.; Krane, H.-G.; Morgenroth, W.; Luger, P. Chem Eur J 2000, 6, 2582; Destro, R.; Roversi, P.; Barzaghi, M.; Marsh, R. E. J Phys Chem A 2000, 104, 1047.
- (1998) J Phys Chem A , vol.102 , pp. 2177
- Madsen, D.¹ Flensburg, C.² Larsen, S.³

128
- 0000856036
- Madsen, D.; Flensburg, C.; Larsen, S. J Phys Chem A 1998, 102, 2177; Cubero, E.; Orozco, M.; Luque, F. J. Chem Phys Lett 1999, 310, 445; Schiott, B.; Iversen, B. B.; Madsen, G. K. H.; Bruice, T. C. J Am Chem Soc 1998, 120, 12117; Madsen, G. K. H.; Iversen, B. B.; Larsen, F. K.; Kapon, M.; Reisner, G. M.; Herbstein, F. H. J Am Chem Soc 1998, 120, 10040; Gibbs, G. V.; Hill, F. C.; Boisen, M. B.; Downs, R. T. Phys Chem Miner 1998, 25, 585; Flaig, R.; Koritsansky, T.; Zobel, D.; Luger, P. J Am Chem Soc 1998, 120, 2227; Dittrich, B.; Flaig, R.; Koritsansky, T.; Krane, H.-G.; Morgenroth, W.; Luger, P. Chem Eur J 2000, 6, 2582; Destro, R.; Roversi, P.; Barzaghi, M.; Marsh, R. E. J Phys Chem A 2000, 104, 1047.
- (1999) Chem Phys Lett , vol.310 , pp. 445
- Cubero, E.¹ Orozco, M.² Luque, F.J.³

129
- 0032567157
- Madsen, D.; Flensburg, C.; Larsen, S. J Phys Chem A 1998, 102, 2177; Cubero, E.; Orozco, M.; Luque, F. J. Chem Phys Lett 1999, 310, 445; Schiott, B.; Iversen, B. B.; Madsen, G. K. H.; Bruice, T. C. J Am Chem Soc 1998, 120, 12117; Madsen, G. K. H.; Iversen, B. B.; Larsen, F. K.; Kapon, M.; Reisner, G. M.; Herbstein, F. H. J Am Chem Soc 1998, 120, 10040; Gibbs, G. V.; Hill, F. C.; Boisen, M. B.; Downs, R. T. Phys Chem Miner 1998, 25, 585; Flaig, R.; Koritsansky, T.; Zobel, D.; Luger, P. J Am Chem Soc 1998, 120, 2227; Dittrich, B.; Flaig, R.; Koritsansky, T.; Krane, H.-G.; Morgenroth, W.; Luger, P. Chem Eur J 2000, 6, 2582; Destro, R.; Roversi, P.; Barzaghi, M.; Marsh, R. E. J Phys Chem A 2000, 104, 1047.
- (1998) J Am Chem Soc , vol.120 , pp. 12117
- Schiott, B.¹ Iversen, B.B.² Madsen, G.K.H.³ Bruice, T.C.⁴

130
- 0032494444
- Madsen, D.; Flensburg, C.; Larsen, S. J Phys Chem A 1998, 102, 2177; Cubero, E.; Orozco, M.; Luque, F. J. Chem Phys Lett 1999, 310, 445; Schiott, B.; Iversen, B. B.; Madsen, G. K. H.; Bruice, T. C. J Am Chem Soc 1998, 120, 12117; Madsen, G. K. H.; Iversen, B. B.; Larsen, F. K.; Kapon, M.; Reisner, G. M.; Herbstein, F. H. J Am Chem Soc 1998, 120, 10040; Gibbs, G. V.; Hill, F. C.; Boisen, M. B.; Downs, R. T. Phys Chem Miner 1998, 25, 585; Flaig, R.; Koritsansky, T.; Zobel, D.; Luger, P. J Am Chem Soc 1998, 120, 2227; Dittrich, B.; Flaig, R.; Koritsansky, T.; Krane, H.-G.; Morgenroth, W.; Luger, P. Chem Eur J 2000, 6, 2582; Destro, R.; Roversi, P.; Barzaghi, M.; Marsh, R. E. J Phys Chem A 2000, 104, 1047.
- (1998) J Am Chem Soc , vol.120 , pp. 10040
- Madsen, G.K.H.¹ Iversen, B.B.² Larsen, F.K.³ Kapon, M.⁴ Reisner, G.M.⁵ Herbstein, F.H.⁶

131
- 0032467279
- Madsen, D.; Flensburg, C.; Larsen, S. J Phys Chem A 1998, 102, 2177; Cubero, E.; Orozco, M.; Luque, F. J. Chem Phys Lett 1999, 310, 445; Schiott, B.; Iversen, B. B.; Madsen, G. K. H.; Bruice, T. C. J Am Chem Soc 1998, 120, 12117; Madsen, G. K. H.; Iversen, B. B.; Larsen, F. K.; Kapon, M.; Reisner, G. M.; Herbstein, F. H. J Am Chem Soc 1998, 120, 10040; Gibbs, G. V.; Hill, F. C.; Boisen, M. B.; Downs, R. T. Phys Chem Miner 1998, 25, 585; Flaig, R.; Koritsansky, T.; Zobel, D.; Luger, P. J Am Chem Soc 1998, 120, 2227; Dittrich, B.; Flaig, R.; Koritsansky, T.; Krane, H.-G.; Morgenroth, W.; Luger, P. Chem Eur J 2000, 6, 2582; Destro, R.; Roversi, P.; Barzaghi, M.; Marsh, R. E. J Phys Chem A 2000, 104, 1047.
- (1998) Phys Chem Miner , vol.25 , pp. 585
- Gibbs, G.V.¹ Hill, F.C.² Boisen, M.B.³ Downs, R.T.⁴

132
- 0032542771
- Madsen, D.; Flensburg, C.; Larsen, S. J Phys Chem A 1998, 102, 2177; Cubero, E.; Orozco, M.; Luque, F. J. Chem Phys Lett 1999, 310, 445; Schiott, B.; Iversen, B. B.; Madsen, G. K. H.; Bruice, T. C. J Am Chem Soc 1998, 120, 12117; Madsen, G. K. H.; Iversen, B. B.; Larsen, F. K.; Kapon, M.; Reisner, G. M.; Herbstein, F. H. J Am Chem Soc 1998, 120, 10040; Gibbs, G. V.; Hill, F. C.; Boisen, M. B.; Downs, R. T. Phys Chem Miner 1998, 25, 585; Flaig, R.; Koritsansky, T.; Zobel, D.; Luger, P. J Am Chem Soc 1998, 120, 2227; Dittrich, B.; Flaig, R.; Koritsansky, T.; Krane, H.-G.; Morgenroth, W.; Luger, P. Chem Eur J 2000, 6, 2582; Destro, R.; Roversi, P.; Barzaghi, M.; Marsh, R. E. J Phys Chem A 2000, 104, 1047.
- (1998) J Am Chem Soc , vol.120 , pp. 2227
- Flaig, R.¹ Koritsansky, T.² Zobel, D.³ Luger, P.⁴

133
- 0034679513
- Madsen, D.; Flensburg, C.; Larsen, S. J Phys Chem A 1998, 102, 2177; Cubero, E.; Orozco, M.; Luque, F. J. Chem Phys Lett 1999, 310, 445; Schiott, B.; Iversen, B. B.; Madsen, G. K. H.; Bruice, T. C. J Am Chem Soc 1998, 120, 12117; Madsen, G. K. H.; Iversen, B. B.; Larsen, F. K.; Kapon, M.; Reisner, G. M.; Herbstein, F. H. J Am Chem Soc 1998, 120, 10040; Gibbs, G. V.; Hill, F. C.; Boisen, M. B.; Downs, R. T. Phys Chem Miner 1998, 25, 585; Flaig, R.; Koritsansky, T.; Zobel, D.; Luger, P. J Am Chem Soc 1998, 120, 2227; Dittrich, B.; Flaig, R.; Koritsansky, T.; Krane, H.-G.; Morgenroth, W.; Luger, P. Chem Eur J 2000, 6, 2582; Destro, R.; Roversi, P.; Barzaghi, M.; Marsh, R. E. J Phys Chem A 2000, 104, 1047.
- (2000) Chem Eur J , vol.6 , pp. 2582
- Dittrich, B.¹ Flaig, R.² Koritsansky, T.³ Krane, H.-G.⁴ Morgenroth, W.⁵ Luger, P.⁶

134
- 0000737354
- Madsen, D.; Flensburg, C.; Larsen, S. J Phys Chem A 1998, 102, 2177; Cubero, E.; Orozco, M.; Luque, F. J. Chem Phys Lett 1999, 310, 445; Schiott, B.; Iversen, B. B.; Madsen, G. K. H.; Bruice, T. C. J Am Chem Soc 1998, 120, 12117; Madsen, G. K. H.; Iversen, B. B.; Larsen, F. K.; Kapon, M.; Reisner, G. M.; Herbstein, F. H. J Am Chem Soc 1998, 120, 10040; Gibbs, G. V.; Hill, F. C.; Boisen, M. B.; Downs, R. T. Phys Chem Miner 1998, 25, 585; Flaig, R.; Koritsansky, T.; Zobel, D.; Luger, P. J Am Chem Soc 1998, 120, 2227; Dittrich, B.; Flaig, R.; Koritsansky, T.; Krane, H.-G.; Morgenroth, W.; Luger, P. Chem Eur J 2000, 6, 2582; Destro, R.; Roversi, P.; Barzaghi, M.; Marsh, R. E. J Phys Chem A 2000, 104, 1047.
- (2000) J Phys Chem A , vol.104 , pp. 1047
- Destro, R.¹ Roversi, P.² Barzaghi, M.³ Marsh, R.E.⁴

135
- 84890021933
- Boys, S. F.; Bernardi, F. Mol Phys 1970, 19, 553.
- (1970) Mol Phys , vol.19 , pp. 553
- Boys, S.F.¹ Bernardi, F.²

136
- 21944440060
- Rayon, V. M.; Sordo, J. A. Theor Chem Acc 1998, 99, 68.
- (1998) Theor Chem Acc , vol.99 , pp. 68
- Rayon, V.M.¹ Sordo, J.A.²

137
- 0038269037
- Ochterski, J. W.; Petersson, G. A.; Montgomery, J. A. J Chem Phys 1996, 104, 2598; Montgomery, J. A.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A.; Raghavachari, K.; Zakrzewski, V. G. J Chem Phys 1998, 109, 6505; Petersson, G. A.; Malick, D. K.; Wilson, W. G.; Ochterski, J. W.; Montgomery, J. A.; Frisch, M. J. J Chem Phys 1998, 109, 10570; Montgomery, J. A.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A. J Chem Phys 1999, 110, 2822.
- (1996) J Chem Phys , vol.104 , pp. 2598
- Ochterski, J.W.¹ Petersson, G.A.² Montgomery, J.A.³

138
- 0000928892
- Ochterski, J. W.; Petersson, G. A.; Montgomery, J. A. J Chem Phys 1996, 104, 2598; Montgomery, J. A.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A.; Raghavachari, K.; Zakrzewski, V. G. J Chem Phys 1998, 109, 6505; Petersson, G. A.; Malick, D. K.; Wilson, W. G.; Ochterski, J. W.; Montgomery, J. A.; Frisch, M. J. J Chem Phys 1998, 109, 10570; Montgomery, J. A.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A. J Chem Phys 1999, 110, 2822.
- (1998) J Chem Phys , vol.109 , pp. 6505
- Montgomery, J.A.¹ Frisch, M.J.² Ochterski, J.W.³ Petersson, G.A.⁴ Raghavachari, K.⁵ Zakrzewski, V.G.⁶

139
- 0032558947
- Ochterski, J. W.; Petersson, G. A.; Montgomery, J. A. J Chem Phys 1996, 104, 2598; Montgomery, J. A.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A.; Raghavachari, K.; Zakrzewski, V. G. J Chem Phys 1998, 109, 6505; Petersson, G. A.; Malick, D. K.; Wilson, W. G.; Ochterski, J. W.; Montgomery, J. A.; Frisch, M. J. J Chem Phys 1998, 109, 10570; Montgomery, J. A.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A. J Chem Phys 1999, 110, 2822.
- (1998) J Chem Phys , vol.109 , pp. 10570
- Petersson, G.A.¹ Malick, D.K.² Wilson, W.G.³ Ochterski, J.W.⁴ Montgomery, J.A.⁵ Frisch, M.J.⁶

140
- 0000340764
- Ochterski, J. W.; Petersson, G. A.; Montgomery, J. A. J Chem Phys 1996, 104, 2598; Montgomery, J. A.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A.; Raghavachari, K.; Zakrzewski, V. G. J Chem Phys 1998, 109, 6505; Petersson, G. A.; Malick, D. K.; Wilson, W. G.; Ochterski, J. W.; Montgomery, J. A.; Frisch, M. J. J Chem Phys 1998, 109, 10570; Montgomery, J. A.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A. J Chem Phys 1999, 110, 2822.
- (1999) J Chem Phys , vol.110 , pp. 2822
- Montgomery, J.A.¹ Frisch, M.J.² Ochterski, J.W.³ Petersson, G.A.⁴

141
- 84987133653
- Kitaura, K.; Morokuma, K. Int J Quantum Chem 1976, 10, 325; Morokuma, K.; Kitaura, K. Molecular Interactions; Ratajczak, H., Orville-Thomas, W. J. Eds.; Wiley: New York, 1980; Vol. 1, p 21; Morokuma, K.; Kitaura, K. Chemical Applications of Atomic and Molecular Electrostatic Potentials; Politzer, P., Truhlar, D. G., Eds.; Plenum Press; New York, 1981; p 215; Langlet, J.; Caillet, J.; Caffarel, M. J Chem Phys 1995, 103, 8043; Glendening, E. D.; Streitweiser, A. J Chem Phys 1994, 100, 2900; Glendening, E. D.; J Am Chem Soc 1996, 118, 2473; Schenter, G. K.; Glendening, E. D.; J Phys Chem 1996, 100, 17152.
- (1976) Int J Quantum Chem , vol.10 , pp. 325
- Kitaura, K.¹ Morokuma, K.²

142
- 0002790693
- Ratajczak, H., Orville-Thomas, W. J. Eds.; Wiley: New York
- Kitaura, K.; Morokuma, K. Int J Quantum Chem 1976, 10, 325; Morokuma, K.; Kitaura, K. Molecular Interactions; Ratajczak, H., Orville-Thomas, W. J. Eds.; Wiley: New York, 1980; Vol. 1, p 21; Morokuma, K.; Kitaura, K. Chemical Applications of Atomic and Molecular Electrostatic Potentials; Politzer, P., Truhlar, D. G., Eds.; Plenum Press; New York, 1981; p 215; Langlet, J.; Caillet, J.; Caffarel, M. J Chem Phys 1995, 103, 8043; Glendening, E. D.; Streitweiser, A. J Chem Phys 1994, 100, 2900; Glendening, E. D.; J Am Chem Soc 1996, 118, 2473; Schenter, G. K.; Glendening, E. D.; J Phys Chem 1996, 100, 17152.
- (1980) Molecular Interactions , vol.1 , pp. 21
- Morokuma, K.¹ Kitaura, K.²

143
- 0001839897
- Politzer, P., Truhlar, D. G., Eds.; Plenum Press; New York
- Kitaura, K.; Morokuma, K. Int J Quantum Chem 1976, 10, 325; Morokuma, K.; Kitaura, K. Molecular Interactions; Ratajczak, H., Orville-Thomas, W. J. Eds.; Wiley: New York, 1980; Vol. 1, p 21; Morokuma, K.; Kitaura, K. Chemical Applications of Atomic and Molecular Electrostatic Potentials; Politzer, P., Truhlar, D. G., Eds.; Plenum Press; New York, 1981; p 215; Langlet, J.; Caillet, J.; Caffarel, M. J Chem Phys 1995, 103, 8043; Glendening, E. D.; Streitweiser, A. J Chem Phys 1994, 100, 2900; Glendening, E. D.; J Am Chem Soc 1996, 118, 2473; Schenter, G. K.; Glendening, E. D.; J Phys Chem 1996, 100, 17152.
- (1981) Chemical Applications of Atomic and Molecular Electrostatic Potentials , pp. 215
- Morokuma, K.¹ Kitaura, K.²

144
- 0000741841
- Kitaura, K.; Morokuma, K. Int J Quantum Chem 1976, 10, 325; Morokuma, K.; Kitaura, K. Molecular Interactions; Ratajczak, H., Orville-Thomas, W. J. Eds.; Wiley: New York, 1980; Vol. 1, p 21; Morokuma, K.; Kitaura, K. Chemical Applications of Atomic and Molecular Electrostatic Potentials; Politzer, P., Truhlar, D. G., Eds.; Plenum Press; New York, 1981; p 215; Langlet, J.; Caillet, J.; Caffarel, M. J Chem Phys 1995, 103, 8043; Glendening, E. D.; Streitweiser, A. J Chem Phys 1994, 100, 2900; Glendening, E. D.; J Am Chem Soc 1996, 118, 2473; Schenter, G. K.; Glendening, E. D.; J Phys Chem 1996, 100, 17152.
- (1995) J Chem Phys , vol.103 , pp. 8043
- Langlet, J.¹ Caillet, J.² Caffarel, M.³

145
- 8344254548
- Kitaura, K.; Morokuma, K. Int J Quantum Chem 1976, 10, 325; Morokuma, K.; Kitaura, K. Molecular Interactions; Ratajczak, H., Orville-Thomas, W. J. Eds.; Wiley: New York, 1980; Vol. 1, p 21; Morokuma, K.; Kitaura, K. Chemical Applications of Atomic and Molecular Electrostatic Potentials; Politzer, P., Truhlar, D. G., Eds.; Plenum Press; New York, 1981; p 215; Langlet, J.; Caillet, J.; Caffarel, M. J Chem Phys 1995, 103, 8043; Glendening, E. D.; Streitweiser, A. J Chem Phys 1994, 100, 2900; Glendening, E. D.; J Am Chem Soc 1996, 118, 2473; Schenter, G. K.; Glendening, E. D.; J Phys Chem 1996, 100, 17152.
- (1994) J Chem Phys , vol.100 , pp. 2900
- Glendening, E.D.¹ Streitweiser, A.²

146
- 0030111044
- Kitaura, K.; Morokuma, K. Int J Quantum Chem 1976, 10, 325; Morokuma, K.; Kitaura, K. Molecular Interactions; Ratajczak, H., Orville-Thomas, W. J. Eds.; Wiley: New York, 1980; Vol. 1, p 21; Morokuma, K.; Kitaura, K. Chemical Applications of Atomic and Molecular Electrostatic Potentials; Politzer, P., Truhlar, D. G., Eds.; Plenum Press; New York, 1981; p 215; Langlet, J.; Caillet, J.; Caffarel, M. J Chem Phys 1995, 103, 8043; Glendening, E. D.; Streitweiser, A. J Chem Phys 1994, 100, 2900; Glendening, E. D.; J Am Chem Soc 1996, 118, 2473; Schenter, G. K.; Glendening, E. D.; J Phys Chem 1996, 100, 17152.
- (1996) J Am Chem Soc , vol.118 , pp. 2473
- Glendening, E.D.¹

147
- 33748630760
- Kitaura, K.; Morokuma, K. Int J Quantum Chem 1976, 10, 325; Morokuma, K.; Kitaura, K. Molecular Interactions; Ratajczak, H., Orville-Thomas, W. J. Eds.; Wiley: New York, 1980; Vol. 1, p 21; Morokuma, K.; Kitaura, K. Chemical Applications of Atomic and Molecular Electrostatic Potentials; Politzer, P., Truhlar, D. G., Eds.; Plenum Press; New York, 1981; p 215; Langlet, J.; Caillet, J.; Caffarel, M. J Chem Phys 1995, 103, 8043; Glendening, E. D.; Streitweiser, A. J Chem Phys 1994, 100, 2900; Glendening, E. D.; J Am Chem Soc 1996, 118, 2473; Schenter, G. K.; Glendening, E. D.; J Phys Chem 1996, 100, 17152.
- (1996) J Phys Chem , vol.100 , pp. 17152
- Schenter, G.K.¹ Glendening, E.D.²

148
- 0001097440
- Reiling, S.; Brickmann, J.; Schlenkrich, M.; Bopp, P. A. J Comput Chem 1996, 17, 133.
- (1996) J Comput Chem , vol.17 , pp. 133
- Reiling, S.¹ Brickmann, J.² Schlenkrich, M.³ Bopp, P.A.⁴

149
- 2042478652
- Lii, J.-H.; Ma, B.; Allinger, N. L. J Comput Chem 1999, 20, 1593.
- (1999) J Comput Chem , vol.20 , pp. 1593
- Lii, J.-H.¹ Ma, B.² Allinger, N.L.³

150
- 0001401948
- Lampert, H.; Mikenda, W.; Karpfen, A. J Phys Chem 1996, 100, 7418.
- (1996) J Phys Chem , vol.100 , pp. 7418
- Lampert, H.¹ Mikenda, W.² Karpfen, A.³

151
- 0038269037
- Ochterski, J. W.; Petersson, G. A.; Montgomery, J. A. J Chem Phys 1996, 104, 2598; Montgomery, J. A.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A. J Chem Phys 1999, 110, 2822.
- (1996) J Chem Phys , vol.104 , pp. 2598
- Ochterski, J.W.¹ Petersson, G.A.² Montgomery, J.A.³

152
- 0000340764
- Ochterski, J. W.; Petersson, G. A.; Montgomery, J. A. J Chem Phys 1996, 104, 2598; Montgomery, J. A.; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A. J Chem Phys 1999, 110, 2822.
- (1999) J Chem Phys , vol.110 , pp. 2822
- Montgomery, J.A.¹ Frisch, M.J.² Ochterski, J.W.³ Petersson, G.A.⁴

153
- 0033599556
- Coppens, P.; Abramov, Y.; Carducci, M.; Korjov, B.; Novozhilova, I.; Alhambra, C.; Pressprich, M. R. J Am Chem Soc 1999, 121, 2585.
- (1999) J Am Chem Soc , vol.121 , pp. 2585
- Coppens, P.¹ Abramov, Y.² Carducci, M.³ Korjov, B.⁴ Novozhilova, I.⁵ Alhambra, C.⁶ Pressprich, M.R.⁷

154
- 0000060547
- Liedl, K. R.; Kroemer, R. T. J Phys Chem A 1998, 102, 1832; Feyereisen, M. W.; Feller, D.; Dixon, D. A. J Phys Chem 1996, 100, 2993; Xantheas, S. S. J Chem Phys 1996, 104, 8821.
- (1998) J Phys Chem A , vol.102 , pp. 1832
- Liedl, K.R.¹ Kroemer, R.T.²

155
- 0030079225
- Liedl, K. R.; Kroemer, R. T. J Phys Chem A 1998, 102, 1832; Feyereisen, M. W.; Feller, D.; Dixon, D. A. J Phys Chem 1996, 100, 2993; Xantheas, S. S. J Chem Phys 1996, 104, 8821.
- (1996) J Phys Chem , vol.100 , pp. 2993
- Feyereisen, M.W.¹ Feller, D.² Dixon, D.A.³

156
- 28244441336
- Liedl, K. R.; Kroemer, R. T. J Phys Chem A 1998, 102, 1832; Feyereisen, M. W.; Feller, D.; Dixon, D. A. J Phys Chem 1996, 100, 2993; Xantheas, S. S. J Chem Phys 1996, 104, 8821.
- (1996) J Chem Phys , vol.104 , pp. 8821
- Xantheas, S.S.¹

157
- 27844483380
- Chen, W.; Gordon, M. S. J Phys Chem 1996, 100, 14316.
- (1996) J Phys Chem , vol.100 , pp. 14316
- Chen, W.¹ Gordon, M.S.²

158
- 0001477338
- Dannenberg, J. J.; Haskamp, L.; Masunov, A. J Phys Chem A 1999, 101, 7083.
- (1999) J Phys Chem A , vol.101 , pp. 7083
- Dannenberg, J.J.¹ Haskamp, L.² Masunov, A.³

159
- 0001087855
- Isaacs, E. D.; Shukla, A.; Platzman, P. M.; Hamann, D. R.; Barbiellini, B.; Tulk, C. A. Phys Rev Lett 1999, 82, 600.
- (1999) Phys Rev Lett , vol.82 , pp. 600
- Isaacs, E.D.¹ Shukla, A.² Platzman, P.M.³ Hamann, D.R.⁴ Barbiellini, B.⁵ Tulk, C.A.⁶

160
- 0005355447
- Bader, R. F. W. J Phys Chem A 1998, 102, 7314.
- (1998) J Phys Chem A , vol.102 , pp. 7314
- Bader, R.F.W.¹

161
- 0037077673
- Liu, L.; Schlegel, H. B. J Am Chem Soc 2002, 124, 9639.
- (2002) J Am Chem Soc , vol.124 , pp. 9639
- Liu, L.¹ Schlegel, H.B.²

162
- 0035340040
- Pacios, L. F.; Gómez, P. C. J Comput Chem 2000, 22, 702.
- (2000) J Comput Chem , vol.22 , pp. 702
- Pacios, L.F.¹ Gómez, P.C.²

* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.