-
2
-
-
0003840283
-
-
Oxford University Press: New York
-
For reviews of theoretical calculations on hydrogen-bonded systems, see: (a) Scheiner, S. Hydrogen Bonding: A Theoretical Perspective; Oxford University Press: New York, 1997.
-
(1997)
Hydrogen Bonding: A Theoretical Perspective
-
-
Scheiner, S.1
-
3
-
-
0000080240
-
-
Schleyer, P. V. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P., Schaefer, H. F., III, Shreiner, P. R., Eds.; Wiley: Chichester
-
(b) Del Bene, J. E. in Encyclopedia of Computational Chemistry; Schleyer, P. V. R., Allinger, N. L., Clark, T., Gasteiger, J., Kollman, P., Schaefer, H. F., III, Shreiner, P. R., Eds.; Wiley: Chichester, 1998, p 1263.
-
(1998)
Encyclopedia of Computational Chemistry
, pp. 1263
-
-
Del Bene, J.E.1
-
4
-
-
0032386461
-
-
For reviews of hydrogen bonding in weakly-bound systems, see: (a) Alkorta, I.; Rozas, I.; Elguero, J. Chem. Soc. Rev. 1998, 27, 163.
-
(1998)
Chem. Soc. Rev.
, vol.27
, pp. 163
-
-
Alkorta, I.1
Rozas, I.2
Elguero, J.3
-
6
-
-
0035837964
-
-
Hartmann, M.; Wetmore, S. D.; Radom, L., J. Phys. Chem. A 2001, 105, 4470. This paper gives an extensive list of references on C-H⋯X hydrogen bonding.
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 4470
-
-
Hartmann, M.1
Wetmore, S.D.2
Radom, L.3
-
7
-
-
33846608547
-
-
Rovira, M. C.; Novoa, J. J.; Whangbo, M. H.; Williams, J. M. Chem. Phys. 1995, 200, 319.
-
(1995)
Chem. Phys.
, vol.200
, pp. 319
-
-
Rovira, M.C.1
Novoa, J.J.2
Whangbo, M.H.3
Williams, J.M.4
-
10
-
-
0011697086
-
-
For example, see: (a) Chekhlov, A. N.; Aksinenko, A. Y.; Pushin, A. N.; Sokolov, V. B. Russ. Chem. Bull. 1995, 44, 1531.
-
(1995)
Russ. Chem. Bull.
, vol.44
, pp. 1531
-
-
Chekhlov, A.N.1
Aksinenko, A.Y.2
Pushin, A.N.3
Sokolov, V.B.4
-
11
-
-
0030214530
-
-
(b) Bell, W.; Ferguson, G.; Glidewell, C. Acta Cryst. C 1996, 52, 1928.
-
(1996)
Acta Cryst. C
, vol.52
, pp. 1928
-
-
Bell, W.1
Ferguson, G.2
Glidewell, C.3
-
13
-
-
0031460526
-
-
(d) Ohno, K.; Tonegawa, A.; Yoshida, H.; Matsuura, H. J. Mol. Struct. 1997, 435, 219.
-
(1997)
J. Mol. Struct.
, vol.435
, pp. 219
-
-
Ohno, K.1
Tonegawa, A.2
Yoshida, H.3
Matsuura, H.4
-
15
-
-
0032506309
-
-
(f) Kumar, S.; Subramanian, K.; Srinivasan, R.; Rajagopalan, K.; Steiner, T. J. Mol. Struct. 1998, 471, 251.
-
(1998)
J. Mol. Struct.
, vol.471
, pp. 251
-
-
Kumar, S.1
Subramanian, K.2
Srinivasan, R.3
Rajagopalan, K.4
Steiner, T.5
-
17
-
-
0000689113
-
-
(h) Bedell, B. L.; Goldfarb, L.; Mysak, E. R.; Samet, C.; Maynard, A. J. Phys. Chem. 1999, 103, 4572.
-
(1999)
J. Phys. Chem.
, vol.103
, pp. 4572
-
-
Bedell, B.L.1
Goldfarb, L.2
Mysak, E.R.3
Samet, C.4
Maynard, A.5
-
18
-
-
0343953413
-
-
(i) Mazik, M.; Blaser, D.; Boese, R. Tetrahedron Lett. 2000, 41, 5827.
-
(2000)
Tetrahedron Lett.
, vol.41
, pp. 5827
-
-
Mazik, M.1
Blaser, D.2
Boese, R.3
-
19
-
-
0033552238
-
-
Gu, Y. L.; Kar, T.; Scheiner, S. J. Am. Chem. Soc. 1999, 121, 9411.
-
(1999)
J. Am. Chem. Soc.
, vol.121
, pp. 9411
-
-
Gu, Y.L.1
Kar, T.2
Scheiner, S.3
-
23
-
-
0001277148
-
-
Alkorta, I.; Rozas, I.; Elguero, J. J. Fluorine Chem. 2000, 101, 233.
-
(2000)
J. Fluorine Chem.
, vol.101
, pp. 233
-
-
Alkorta, I.1
Rozas, I.2
Elguero, J.3
-
24
-
-
0034599853
-
-
Scheiner, S.; Gu, Y.; Kar, T. J. Mol. Struct. (Theochem) 2000, 500, 441.
-
(2000)
J. Mol. Struct. (Theochem)
, vol.500
, pp. 441
-
-
Scheiner, S.1
Gu, Y.2
Kar, T.3
-
27
-
-
0034718647
-
-
Gu, Y.; Kar, T.; Scheiner, S. J. Mol. Struct. 2000, 552, 17.
-
(2000)
J. Mol. Struct.
, vol.552
, pp. 17
-
-
Gu, Y.1
Kar, T.2
Scheiner, S.3
-
28
-
-
33750970343
-
-
Alpha and beta fluoro substituents are defined as substituents attached to the carbon involved in the C-H⋯N hydrogen bond and those attached to the carbon once removed from this bond, respectively
-
Alpha and beta fluoro substituents are defined as substituents attached to the carbon involved in the C-H⋯N hydrogen bond and those attached to the carbon once removed from this bond, respectively.
-
-
-
-
29
-
-
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.; 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. G.; Chen, W.; Wong, M. W.; Andres, J. L.; 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 Jr., J.A.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
Mennucci, B.21
Pomelli, C.22
Adamo, C.23
Clifford, S.24
Ochterski, J.25
Petersson, G.A.26
Ayala, P.Y.27
Cui, Q.28
Morokuma, K.29
Malick, D.K.30
Rabuck, A.D.31
Raghavachari, K.32
Foresman, J.B.33
Cioslowski, J.34
Ortiz, J.V.35
Stefanov, B.B.36
Liu, G.37
Liashenko, A.38
Piskorz, P.39
Komaromi, I.40
Gomperts, R.41
Martin, R.L.42
Fox, D.J.43
Keith, T.44
Al-Laham, M.A.45
Peng, C.Y.46
Nanayakkara, A.47
Gonzalez, C.48
Challacombe, M.49
Gill, P.M.W.50
Johnson, B.G.51
Chen, W.52
Wong, M.W.53
Andres, J.L.54
Head-Gordon, M.55
Replogle, E.S.56
Pople, J.A.57
more..
-
30
-
-
0011505137
-
-
MOLPRO 98 is a package of ab initio programs written by Werner, H.-J.; Knowes, P. J., with contributions from Amos, R. D.; Berning, A.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Elbert, S. T.; Hampel, C.; Lindh, R.; Lloyd, A. W.; Meyer, W.; Nickless, A.; Peterson, K.; Pitzer, R.; Stone, A. J.; Taylor, P. R.; Mura, M. E.; Pulay, P.; Schütz, M.; Stoll, H.; Thorsteinsson, T.
-
MOLPRO 98
-
-
Werner, H.-J.1
Knowes, P.J.2
Amos, R.D.3
Berning, A.4
Cooper, D.L.5
Deegan, M.J.O.6
Dobbyn, A.J.7
Eckert, F.8
Elbert, S.T.9
Hampel, C.10
Lindh, R.11
Lloyd, A.W.12
Meyer, W.13
Nickless, A.14
Peterson, K.15
Pitzer, R.16
Stone, A.J.17
Taylor, P.R.18
Mura, M.E.19
Pulay, P.20
Schütz, M.21
Stoll, H.22
Thorsteinsson, T.23
more..
-
31
-
-
0003872652
-
-
(b) MOLPRO 2000 is a package of ab initio programs written by Werner, H.-J. and Knowles, P. J, with contributions from Amos, R. D.; Bernhardsson, A.; Berning, A.; Celani, P.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Korona, T.; Lindh, R.; Lloyd, A. W.; McNicholas, S. J.; Manby, F. R.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Rauhut, G.; Schütz, M.; Stoll, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T.
-
MOLPRO 2000
-
-
Werner, H.-J.1
Knowles, P.J.2
Amos, R.D.3
Bernhardsson, A.4
Berning, A.5
Celani, P.6
Cooper, D.L.7
Deegan, M.J.O.8
Dobbyn, A.J.9
Eckert, F.10
Hampel, C.11
Hetzer, G.12
Korona, T.13
Lindh, R.14
Lloyd, A.W.15
McNicholas, S.J.16
Manby, F.R.17
Meyer, W.18
Mura, M.E.19
Nicklass, A.20
Palmieri, P.21
Pitzer, R.22
Rauhut, G.23
Schütz, M.24
Stoll, H.25
Stone, A.J.26
Tarroni, R.27
Thorsteinsson, T.28
more..
-
33
-
-
84986461296
-
-
See, for example: (a) Hobza, P., Sponer, J.; Reschel, T. J. Comput. Chem. 1995, 16, 1315.
-
(1995)
J. Comput. Chem.
, vol.16
, pp. 1315
-
-
Hobza, P.1
Sponer, J.2
Reschel, T.3
-
34
-
-
0001188328
-
-
(b) Del Bene, J. E.; Person, W. B.; Szczepaniak, K. J. Phys. Chem. 1995, 99, 10705.
-
(1995)
J. Phys. Chem.
, vol.99
, pp. 10705
-
-
Del Bene, J.E.1
Person, W.B.2
Szczepaniak, K.3
-
35
-
-
0001617647
-
-
(c) Civalleri, B.; Garrone, E.; Ugliengo, P. J. Mol. Struct. (Theochem) 1997, 419, 227.
-
(1997)
J. Mol. Struct. (Theochem)
, vol.419
, pp. 227
-
-
Civalleri, B.1
Garrone, E.2
Ugliengo, P.3
-
36
-
-
0345811545
-
-
(d) Maerker, C.; von Ragué Schleyer, P.; Leidl, K. R.; Ha, T.-K.; Quack, M.; Suhm, M. A. J. Comput. Chem. 1997, 18, 1695.
-
(1997)
J. Comput. Chem.
, vol.18
, pp. 1695
-
-
Maerker, C.1
Von Ragué Schleyer, P.2
Leidl, K.R.3
Ha, T.-K.4
Quack, M.5
Suhm, M.A.6
-
39
-
-
0001042824
-
-
See, for example: (a) Sim, F.; St-Amant, A.; Pápai, I.; Salahub, D. R. J. Am. Chem. Soc. 1992, 114, 4391.
-
(1992)
J. Am. Chem. Soc.
, vol.114
, pp. 4391
-
-
Sim, F.1
St-Amant, A.2
Pápai, I.3
Salahub, D.R.4
-
43
-
-
0001316892
-
-
(e) Mele, F.; Mineva, T.; Russo, N. Toscano, M. Theor. Chim. Acta 1995, 91, 169.
-
(1995)
Theor. Chim. Acta
, vol.91
, pp. 169
-
-
Mele, F.1
Mineva, T.2
Russo, N.3
Toscano, M.4
-
45
-
-
0001488630
-
-
(g) Lozynski, M.; Rusinska-Roszak, D.; Mack, H.-G. J. Phys. Chem. A 1998, 102, 2899.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 2899
-
-
Lozynski, M.1
Rusinska-Roszak, D.2
Mack, H.-G.3
-
48
-
-
0001108871
-
-
(j) Rablen, P. R.; Lockman, J. W.; Jorgensen, W. L. J. Phys. Chem. A 1998, 102, 3782.
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 3782
-
-
Rablen, P.R.1
Lockman, J.W.2
Jorgensen, W.L.3
-
51
-
-
0001273491
-
-
Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Baboul, A. G.; Pople, J. A. Chem. Phys. Lett. 1999, 314, 101.
-
(1999)
Chem. Phys. Lett.
, vol.314
, pp. 101
-
-
Curtiss, L.A.1
Raghavachari, K.2
Redfern, P.C.3
Baboul, A.G.4
Pople, J.A.5
-
52
-
-
33751013334
-
-
4,19 zero-point corrections. We continue to use the G3(MP2,-CCSD) notation for simplicity
-
4,19 zero-point corrections. We continue to use the G3(MP2,-CCSD) notation for simplicity.
-
-
-
-
54
-
-
0000920664
-
-
See, for example: (a) van Lenthe, J. H.; van Duijneveldt-van de Rijdt, J. G. C. M.; van Duijneveldt, F. B. Adv. Chem. Phys. 1987, 69, 521.
-
(1987)
Adv. Chem. Phys.
, vol.69
, pp. 521
-
-
Van Lenthe, J.H.1
Van Duijneveldt-Van De Rijdt, J.G.C.M.2
Van Duijneveldt, F.B.3
-
56
-
-
0000098212
-
-
Lipkowitz, K. B., Boyd, D. B., Eds.; VCH-Publishers, Inc.: New York
-
(c) Scheiner, S. In Reviews in Computational Chemistry, Lipkowitz, K. B., Boyd, D. B., Eds.; VCH-Publishers, Inc.: New York, 1991, vol. 2, 165.
-
(1991)
Reviews in Computational Chemistry
, vol.2
, pp. 165
-
-
Scheiner, S.1
-
57
-
-
77956720609
-
-
(d) Mourik, T. V.; Wilson, A. K.; Peterson, K. A.; Woon, D. E.; Dunning, T. H., Jr. Adv. Quantum Chem. 1998, 31, 105.
-
(1998)
Adv. Quantum Chem.
, vol.31
, pp. 105
-
-
Mourik, T.V.1
Wilson, A.K.2
Peterson, K.A.3
Woon, D.E.4
Dunning Jr., T.H.5
-
58
-
-
0004844334
-
-
Lipkowitz, K. B., Boyd, D. B., Eds.; VCH-Publishers, Inc.: New York
-
(e) Kestner, N. R.; Combariza, J. E. In Reviews in Computational Chemistry, Lipkowitz, K. B., Boyd, D. B., Eds.; VCH-Publishers, Inc.: New York, 1999, vol. 13, 99.
-
(1999)
Reviews in Computational Chemistry
, vol.13
, pp. 99
-
-
Kestner, N.R.1
Combariza, J.E.2
-
60
-
-
0011690737
-
-
note
-
25 Subsequently, the total BSSE was evaluated by adding the difference between the BSSEs at the MP2/G3MP2large and MP2/6-31G-(d) levels to the BSSE evaluated at CCSD(T)/6-31G(d).
-
-
-
-
62
-
-
11744370264
-
-
Hobza, P.; Spirko, V.; Selzle, H. L.; Schlag, E. W. J. Phys. Chem. 1998, 102, 2501.
-
(1998)
J. Phys. Chem.
, vol.102
, pp. 2501
-
-
Hobza, P.1
Spirko, V.2
Selzle, H.L.3
Schlag, E.W.4
-
63
-
-
0001328030
-
-
(b) Cubero, E.; Orozco, M.; Hobza, P.; Luque, F. J. J. Phys. Chem. 1999, 103, 6394.
-
(1999)
J. Phys. Chem.
, vol.103
, pp. 6394
-
-
Cubero, E.1
Orozco, M.2
Hobza, P.3
Luque, F.J.4
-
64
-
-
0000493589
-
-
(c) Hobza, P.; Spirko, V.; Havlas, Z.; Buchhold, K.; Reimann, B.; Barth, H. D.; Brutschy, B. Chem. Phys. Lett. 1999, 299, 180.
-
(1999)
Chem. Phys. Lett.
, vol.299
, pp. 180
-
-
Hobza, P.1
Spirko, V.2
Havlas, Z.3
Buchhold, K.4
Reimann, B.5
Barth, H.D.6
Brutschy, B.7
-
66
-
-
0000856036
-
-
(e) Cubero, E.; Orozco, M.; Luque, F. J. Chem. Phys. Lett. 1999, 310, 445.
-
(1999)
Chem. Phys. Lett.
, vol.310
, pp. 445
-
-
Cubero, E.1
Orozco, M.2
Luque, F.J.3
-
68
-
-
0030261133
-
-
Hilpert, G.; Fraser, G. T.; Pine, A. S. J. Chem. Phys. 1996, 105, 6183.
-
(1996)
J. Chem. Phys.
, vol.105
, pp. 6183
-
-
Hilpert, G.1
Fraser, G.T.2
Pine, A.S.3
-
69
-
-
0001930321
-
-
(b) Omron, R. M.; Walker, A. R. H.; Hilpert, G.; Fraser, G. T.; Suenram, R. D. J. Mol. Spec. 1996, 179, 85.
-
(1996)
J. Mol. Spec.
, vol.179
, pp. 85
-
-
Omron, R.M.1
Walker, A.R.H.2
Hilpert, G.3
Fraser, G.T.4
Suenram, R.D.5
-
70
-
-
0001352193
-
-
Fraser, G. T.; Nelson, D. D.; Charo, A; Klemperer, W. J. Chem. Phys. 1985, 82, 2535.
-
(1985)
J. Chem. Phys.
, vol.82
, pp. 2535
-
-
Fraser, G.T.1
Nelson, D.D.2
Charo, A.3
Klemperer, W.4
-
71
-
-
0008368150
-
-
Kollman, P.; McKelvey, J.; Johansson, A.; Rothenberg, S. J. Am. Chem. Soc. 1975, 97, 955.
-
(1975)
J. Am. Chem. Soc.
, vol.97
, pp. 955
-
-
Kollman, P.1
McKelvey, J.2
Johansson, A.3
Rothenberg, S.4
-
72
-
-
0001542196
-
-
Fraser, G. T.; Lovas, F. J.; Suenram, R. D.; Nelson, D. D., Jr.; Klemperer, W. J. Chem. Phys. 1986, 84, 5983.
-
(1986)
J. Chem. Phys.
, vol.84
, pp. 5983
-
-
Fraser, G.T.1
Lovas, F.J.2
Suenram, R.D.3
Nelson Jr., D.D.4
Klemperer, W.5
-
73
-
-
0019492725
-
-
Hobza, P.; Mulder, F.; Sandorfy, C. J. Am. Chem. Soc. 1981, 103, 1360.
-
(1981)
J. Am. Chem. Soc.
, vol.103
, pp. 1360
-
-
Hobza, P.1
Mulder, F.2
Sandorfy, C.3
-
75
-
-
0034710137
-
-
Wong, N.-B.; Cheung, Y.-S.; Wu, D. Y.; Ren, Y.; Wang, X.; Tian, A. M.; Li, W.-K. J. Mol. Struct. (Theochem) 2000, 507, 153.
-
(2000)
J. Mol. Struct. (Theochem)
, vol.507
, pp. 153
-
-
Wong, N.-B.1
Cheung, Y.-S.2
Wu, D.Y.3
Ren, Y.4
Wang, X.5
Tian, A.M.6
Li, W.-K.7
-
76
-
-
0030590426
-
-
For example, see: (a) Howard, J. A. K.; Hoy, V. J.; Ohagan, D.; Smith, G. T. Tetrahedron 1996, 52, 12613.
-
(1996)
Tetrahedron
, vol.52
, pp. 12613
-
-
Howard, J.A.K.1
Hoy, V.J.2
Ohagan, D.3
Smith, G.T.4
-
78
-
-
0011701635
-
-
note
-
-1) is calculated between analogous conformers of the fluoroethane-ammonia complex. We note, however, that the constraint of a linear hydrogen bond is not required in this latter instance, since both conformers are characterized as local minima on the potential energy surface.
-
-
-
-
79
-
-
0011580303
-
-
note
-
14
-
-
-
-
80
-
-
36549098995
-
-
Fraser, G. T.; Leopold, K. R.; Klemperer, W. J. Chem. Phys. 1984, 80, 1423.
-
(1984)
J. Chem. Phys.
, vol.80
, pp. 1423
-
-
Fraser, G.T.1
Leopold, K.R.2
Klemperer, W.3
-
81
-
-
0003464216
-
-
Mallard, W. G. and Linstrom, P. J., Eds., Number 69, February National Institute of Standards and Technology, Gaithersburg MD, 20899
-
Mallard, W. G. and Linstrom, P. J., Eds., NIST Chemistry WebBook, NIST Standard Reference Database, Number 69, February 2000, National Institute of Standards and Technology, Gaithersburg MD, 20899 (http://webbook.nist.gov).
-
(2000)
NIST Chemistry WebBook, NIST Standard Reference Database
-
-
-
83
-
-
0001062689
-
-
Ma, N. L.; Lau, K. C.; Chien, S. H.; Li, W. K. Chem. Phys. Lett. 1999, 311, 275.
-
(1999)
Chem. Phys. Lett.
, vol.311
, pp. 275
-
-
Ma, N.L.1
Lau, K.C.2
Chien, S.H.3
Li, W.K.4
-
84
-
-
0000151857
-
-
See, for example, also: (a) Schleyer, P. v. R.; Kos, A. J. Tetrahedron 1983, 39, 1141.
-
(1983)
Tetrahedron
, vol.39
, pp. 1141
-
-
Schleyer, P.V.R.1
Kos, A.J.2
-
86
-
-
0000590650
-
-
Castejon, H. J.; Wiberg, K. B. J. Org, Chem. 1998, 63, 3937.
-
(1998)
J. Org, Chem.
, vol.63
, pp. 3937
-
-
Castejon, H.J.1
Wiberg, K.B.2
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