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Journal of the American Chemical Society

Volumn 119, Issue 37, 1997, Pages 8699-8711

Density functional theory/GIAO studies of the 13C, 15N, and 1H NMR chemical shifts in aminopyrimidines and aminobenzenes: Relationships to electron densities and amine group orientations

(2) Barfield, Michael a Fagerness, Paul b

a University of Arizona (United States)

b PFIZER INC (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMINOPYRIDINE DERIVATIVE; ANILINE DERIVATIVE; HETEROCYCLIC COMPOUND; PYRIMIDINE DERIVATIVE;

ARTICLE; CHEMICAL MODIFICATION; DENSITY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROTON NUCLEAR MAGNETIC RESONANCE; REACTION ANALYSIS;

EID: 0030884038 PISSN: 00027863 EISSN: None Source Type: Journal
DOI: 10.1021/ja970990x Document Type: Article

Times cited : (152)

References (127)

1
- 0000453774
- Spiesecke, H.; Schneider, W. G. Tetrahedron Lett. 1961, 468-472. Spiesecke, H.; Schneider, W. G. J. Chem. Phys. 1961, 35, 731-738.
- (1961) Tetrahedron Lett. , pp. 468-472
- Spiesecke, H.¹ Schneider, W.G.²

2
- 0009221849
- Spiesecke, H.; Schneider, W. G. Tetrahedron Lett. 1961, 468-472. Spiesecke, H.; Schneider, W. G. J. Chem. Phys. 1961, 35, 731-738.
- (1961) J. Chem. Phys. , vol.35 , pp. 731-738
- Spiesecke, H.¹ Schneider, W.G.²

3
- 0000169410
- Lauterbur, P. C. J. Am. Chem. Soc. 1961, 83, 1838-1846. Lauterbur, P. C. J. Chem. Phys. 1965, 43, 360-363.
- (1961) J. Am. Chem. Soc. , vol.83 , pp. 1838-1846
- Lauterbur, P.C.¹

4
- 0007973545
- Lauterbur, P. C. J. Am. Chem. Soc. 1961, 83, 1838-1846. Lauterbur, P. C. J. Chem. Phys. 1965, 43, 360-363.
- (1965) J. Chem. Phys. , vol.43 , pp. 360-363
- Lauterbur, P.C.¹

5
- 36849127830
- Karplus, M.; Pople, J. A. J. Chem. Phys. 1963, 38, 2803-2807.
- (1963) J. Chem. Phys. , vol.38 , pp. 2803-2807
- Karplus, M.¹ Pople, J.A.²

6
- 0005278662
- Alger, T. D.; Grant, D. M.; Paul, E. G. J. Am. Chem. Soc. 1966, 88, 5397-5406.
- (1966) J. Am. Chem. Soc. , vol.88 , pp. 5397-5406
- Alger, T.D.¹ Grant, D.M.² Paul, E.G.³

7
- 1842282463
- Tokuhiro, T.; Wilson, N. K.; Fraenkel, G. J. Am. Chem. Soc. 1968, 90, 3622-3628.
- (1968) J. Am. Chem. Soc. , vol.90 , pp. 3622-3628
- Tokuhiro, T.¹ Wilson, N.K.² Fraenkel, G.³

8
- 33947299430
- Tokuhiro, T.; Fraenkel, G. J. Am. Chem. Soc. 1969, 91, 5005-5013.
- (1969) J. Am. Chem. Soc. , vol.91 , pp. 5005-5013
- Tokuhiro, T.¹ Fraenkel, G.²

9
- 0004014843
- Wiley: New York
- Batterham, T. J. NMR Spectra of Simple Heterocycles; Wiley: New York, 1973.
- (1973) NMR Spectra of Simple Heterocycles
- Batterham, T.J.¹

10
- 33947310294
- Pugmire, R. J.; Grant, D. M. J. Am. Chem. Soc. 1968, 90, 697-706. Pugmire, R. J.; Grant, D. M. J. Am. Chem. Soc. 1968, 90, 4232-4238.
- (1968) J. Am. Chem. Soc. , vol.90 , pp. 697-706
- Pugmire, R.J.¹ Grant, D.M.²

11
- 0012305306
- Pugmire, R. J.; Grant, D. M. J. Am. Chem. Soc. 1968, 90, 697-706. Pugmire, R. J.; Grant, D. M. J. Am. Chem. Soc. 1968, 90, 4232-4238.
- (1968) J. Am. Chem. Soc. , vol.90 , pp. 4232-4238
- Pugmire, R.J.¹ Grant, D.M.²

12
- 33845281681
- Schindler, M. J. Am. Chem. Soc. 1987, 109, 5950-5955. Schindler, M. J. Am. Chem. Soc. 1988, 110, 6623-6630. Schindler, M. Magn. Reson. Chem. 1988, 26, 394-407.
- (1987) J. Am. Chem. Soc. , vol.109 , pp. 5950-5955
- Schindler, M.¹

13
- 0000222821
- Schindler, M. J. Am. Chem. Soc. 1987, 109, 5950-5955. Schindler, M. J. Am. Chem. Soc. 1988, 110, 6623-6630. Schindler, M. Magn. Reson. Chem. 1988, 26, 394-407.
- (1988) J. Am. Chem. Soc. , vol.110 , pp. 6623-6630
- Schindler, M.¹

14
- 84943491466
- Schindler, M. J. Am. Chem. Soc. 1987, 109, 5950-5955. Schindler, M. J. Am. Chem. Soc. 1988, 110, 6623-6630. Schindler, M. Magn. Reson. Chem. 1988, 26, 394-407.
- (1988) Magn. Reson. Chem. , vol.26 , pp. 394-407
- Schindler, M.¹

15
- 25344450948
- Yamazaki, M.; Usami, T.; Takeuchi, T. Nippon Kagaku Kaishi 1973, 234.
- (1973) Nippon Kagaku Kaishi , pp. 234
- Yamazaki, M.¹ Usami, T.² Takeuchi, T.³

16
- 84986801026
- Dorie, J.; Mechin, B.; Martin, G. Org. Magn. Reson. 1979, 12, 229-234.
- (1979) Org. Magn. Reson. , vol.12 , pp. 229-234
- Dorie, J.¹ Mechin, B.² Martin, G.³

17
- 1842272672
- Riand, J.; Chenon, M. T.; Lumbroso-Bader, N. Tetrahedron Lett. 1974, 3123-3126.
- (1974) Tetrahedron Lett. , pp. 3123-3126
- Riand, J.¹ Chenon, M.T.² Lumbroso-Bader, N.³

18
- 84989114081
- Turner, C. J.; Cheeseman, G. W. H. Org. Magn. Reson. 1976, 8, 357-360.
- (1976) Org. Magn. Reson. , vol.8 , pp. 357-360
- Turner, C.J.¹ Cheeseman, G.W.H.²

19
- 0040225188
- Retcofsky, H. L.; Friedel, R. A. J. Phys. Chem., 1978, 72, 2619-2622.
- (1978) J. Phys. Chem. , vol.72 , pp. 2619-2622
- Retcofsky, H.L.¹ Friedel, R.A.²

20
- 84989030006
- Riand, J.; Chenon, M. T.; Lumbroso-Bader, N. Org. Magn. Reson. 1977, 9, 572-579.
- (1977) Org. Magn. Reson. , vol.9 , pp. 572-579
- Riand, J.¹ Chenon, M.T.² Lumbroso-Bader, N.³

21
- 84986798948
- Cheeseman, G. W. H.; Turner, C. J.; Brown, D. J. Org. Magn. Reson. 1979, 12, 212-215.
- (1979) Org. Magn. Reson. , vol.12 , pp. 212-215
- Cheeseman, G.W.H.¹ Turner, C.J.² Brown, D.J.³

22
- 0018843239
- Städeli, W.; von Philipsborn, W.; Wick, A.; Kompis, I. Helv. Chim. Acta 1980, 63, 504-522.
- (1980) Helv. Chim. Acta , vol.63 , pp. 504-522
- Städeli, W.¹ Von Philipsborn, W.² Wick, A.³ Kompis, I.⁴

23
- 4143080301
- Lister, D. G.; Tyler, J. K.; Høg, J. H.; Larsen, N. W. J. Mol. Struct. 1974, 23, 253-264.
- (1974) J. Mol. Struct. , vol.23 , pp. 253-264
- Lister, D.G.¹ Tyler, J.K.² Høg, J.H.³ Larsen, N.W.⁴

24
- 0000440589
- Fukuyo, M.; Hirotsu, K.; Higuchi, T. Acta Crystallogr. B. 1982, 38, 640-643.
- (1982) Acta Crystallogr. B , vol.38 , pp. 640-643
- Fukuyo, M.¹ Hirotsu, K.² Higuchi, T.³

25
- 84987063284
- Riggs, N. V.; Radom, L. Int. J. Quantum Chem. 1987, 31, 393-403. Riggs, N. V. Chem. Phys. Lett. 1991, 177, 447-450.
- (1987) Int. J. Quantum Chem. , vol.31 , pp. 393-403
- Riggs, N.V.¹ Radom, L.²

26
- 0001247595
- Riggs, N. V.; Radom, L. Int. J. Quantum Chem. 1987, 31, 393-403. Riggs, N. V. Chem. Phys. Lett. 1991, 177, 447-450.
- (1991) Chem. Phys. Lett. , vol.177 , pp. 447-450
- Riggs, N.V.¹

27
- 0004893947
- Wang, Y.; Saebø, S.; Pittman, C. U.,Jr. THEOCHEM 1993, 100, 91-98.
- (1993) THEOCHEM , vol.100 , pp. 91-98
- Wang, Y.¹ Saebø, S.² Pittman Jr., C.U.³

28
- 0000566362
- Kydd, R. A.; Mills, I. M., J. Mol. Spectrosc. 1972, 42, 320-326. Christen, D.; Norbury, D.; Lister, D. G.; Palmieri, P. Faraday Trans. 2, 1975, 438-446.
- (1972) J. Mol. Spectrosc. , vol.42 , pp. 320-326
- Kydd, R.A.¹ Mills, I.M.²

29
- 1842312120
- Kydd, R. A.; Mills, I. M., J. Mol. Spectrosc. 1972, 42, 320-326. Christen, D.; Norbury, D.; Lister, D. G.; Palmieri, P. Faraday Trans. 2, 1975, 438-446.
- (1975) Faraday Trans. 2 , pp. 438-446
- Christen, D.¹ Norbury, D.² Lister, D.G.³ Palmieri, P.⁴

30
- 84988119514
- Boggs, J. E.; Niu, Z. J. Comput. Chem. 1985, 6, 46-55. Smith, D. A.; Ulmer, C. W., III; Gilbert, M. J. J. Comput. Chem. 1992, 13, 640-650.
- (1985) J. Comput. Chem. , vol.6 , pp. 46-55
- Boggs, J.E.¹ Niu, Z.²

31
- 84986525771
- Boggs, J. E.; Niu, Z. J. Comput. Chem. 1985, 6, 46-55. Smith, D. A.; Ulmer, C. W., III; Gilbert, M. J. J. Comput. Chem. 1992, 13, 640-650.
- (1992) J. Comput. Chem. , vol.13 , pp. 640-650
- Smith, D.A.¹ Ulmer III, C.W.² Gilbert, M.J.³

32
- 33751158761
- Sponer, J.; Hobza, P. J. Phys. Chem. 1994, 98, 3161-3164. Sponer, J.; Hobza, P. J. Am. Chem. Soc. 1994, 116, 709-714. Sponer, J.; Hobza, P. Int. J. Quantum Chem. 1996, 57, 959-970.
- (1994) J. Phys. Chem. , vol.98 , pp. 3161-3164
- Sponer, J.¹ Hobza, P.²

33
- 0028005530
- Sponer, J.; Hobza, P. J. Phys. Chem. 1994, 98, 3161-3164. Sponer, J.; Hobza, P. J. Am. Chem. Soc. 1994, 116, 709-714. Sponer, J.; Hobza, P. Int. J. Quantum Chem. 1996, 57, 959-970.
- (1994) J. Am. Chem. Soc. , vol.116 , pp. 709-714
- Sponer, J.¹ Hobza, P.²

34
- 0001510143
- Sponer, J.; Hobza, P. J. Phys. Chem. 1994, 98, 3161-3164. Sponer, J.; Hobza, P. J. Am. Chem. Soc. 1994, 116, 709-714. Sponer, J.; Hobza, P. Int. J. Quantum Chem. 1996, 57, 959-970.
- (1996) Int. J. Quantum Chem. , vol.57 , pp. 959-970
- Sponer, J.¹ Hobza, P.²

35
- 0001372772
- Sulzbach, H. M.: Schleyer, P. v. R.; Schaefer, H. F., III J. Am. Chem. Soc. 1995, 117, 2632-37.
- (1995) J. Am. Chem. Soc. , vol.117 , pp. 2632-2637
- Sulzbach, H.M.¹ Schleyer, P.V.R.² Schaefer III, H.F.³

36
- 36849122132
- Wilson, E. B. J. Chem. Phys. 1938, 6, 740-745. Longuet-Higgins, H. C. Mol. Phys. 1963, 6, 445-460. Hougen, J. T.; Bunker, P. R.; Johns, J. W. C. J. Mol. Spectrosc. 1970, 34, 136-172. Hougen, J. T. J. Phys. Chem. 1986, 90, 562-568. Hollas, J. M. Chem. Soc. Rev. 1993, 22, 371-382. Csonka, G. I.; Sztraka, L. Chem. Phys. Lett. 1995, 233, 611-618.
- (1938) J. Chem. Phys. , vol.6 , pp. 740-745
- Wilson, E.B.¹

37
- 84945617402
- Wilson, E. B. J. Chem. Phys. 1938, 6, 740-745. Longuet-Higgins, H. C. Mol. Phys. 1963, 6, 445-460. Hougen, J. T.; Bunker, P. R.; Johns, J. W. C. J. Mol. Spectrosc. 1970, 34, 136-172. Hougen, J. T. J. Phys. Chem. 1986, 90, 562-568. Hollas, J. M. Chem. Soc. Rev. 1993, 22, 371-382. Csonka, G. I.; Sztraka, L. Chem. Phys. Lett. 1995, 233, 611-618.
- (1963) Mol. Phys. , vol.6 , pp. 445-460
- Longuet-Higgins, H.C.¹

38
- 0000464973
- Wilson, E. B. J. Chem. Phys. 1938, 6, 740-745. Longuet-Higgins, H. C. Mol. Phys. 1963, 6, 445-460. Hougen, J. T.; Bunker, P. R.; Johns, J. W. C. J. Mol. Spectrosc. 1970, 34, 136-172. Hougen, J. T. J. Phys. Chem. 1986, 90, 562-568. Hollas, J. M. Chem. Soc. Rev. 1993, 22, 371-382. Csonka, G. I.; Sztraka, L. Chem. Phys. Lett. 1995, 233, 611-618.
- (1970) J. Mol. Spectrosc. , vol.34 , pp. 136-172
- Hougen, J.T.¹ Bunker, P.R.² Johns, J.W.C.³

39
- 0011588982
- Wilson, E. B. J. Chem. Phys. 1938, 6, 740-745. Longuet-Higgins, H. C. Mol. Phys. 1963, 6, 445-460. Hougen, J. T.; Bunker, P. R.; Johns, J. W. C. J. Mol. Spectrosc. 1970, 34, 136-172. Hougen, J. T. J. Phys. Chem. 1986, 90, 562-568. Hollas, J. M. Chem. Soc. Rev. 1993, 22, 371-382. Csonka, G. I.; Sztraka, L. Chem. Phys. Lett. 1995, 233, 611-618.
- (1986) J. Phys. Chem. , vol.90 , pp. 562-568
- Hougen, J.T.¹

40
- 0011608957
- Wilson, E. B. J. Chem. Phys. 1938, 6, 740-745. Longuet-Higgins, H. C. Mol. Phys. 1963, 6, 445-460. Hougen, J. T.; Bunker, P. R.; Johns, J. W. C. J. Mol. Spectrosc. 1970, 34, 136-172. Hougen, J. T. J. Phys. Chem. 1986, 90, 562-568. Hollas, J. M. Chem. Soc. Rev. 1993, 22, 371-382. Csonka, G. I.; Sztraka, L. Chem. Phys. Lett. 1995, 233, 611-618.
- (1993) Chem. Soc. Rev. , vol.22 , pp. 371-382
- Hollas, J.M.¹

41
- 0009782630
- Wilson, E. B. J. Chem. Phys. 1938, 6, 740-745. Longuet-Higgins, H. C. Mol. Phys. 1963, 6, 445-460. Hougen, J. T.; Bunker, P. R.; Johns, J. W. C. J. Mol. Spectrosc. 1970, 34, 136-172. Hougen, J. T. J. Phys. Chem. 1986, 90, 562-568. Hollas, J. M. Chem. Soc. Rev. 1993, 22, 371-382. Csonka, G. I.; Sztraka, L. Chem. Phys. Lett. 1995, 233, 611-618.
- (1995) Chem. Phys. Lett. , vol.233 , pp. 611-618
- Csonka, G.I.¹ Sztraka, L.²

42
- 85034142372
- Specialist Periodical Reports; The Chemical Society; London, and previous chapters in this series
- For general reviews of theory of magnetic shielding see, for example: Jameson, C. J. In Nuclear Magnetic Resonance; Specialist Periodical Reports; The Chemical Society; London, 1995; no. 24 and previous chapters in this series. Chesnut, D. B. Annu. Rep. NMR Spectrosc. 1994, 29, 71-122. Webb, G. A. In NMR Shieldings and Molecular Structure; Tossell, J. A., Ed.; Kluwer Academic Publishers: Norwell, MA, 1993.
- (1995) Nuclear Magnetic Resonance , vol.24
- Jameson, C.J.¹

43
- 0009671631
- For general reviews of theory of magnetic shielding see, for example: Jameson, C. J. In Nuclear Magnetic Resonance; Specialist Periodical Reports; The Chemical Society; London, 1995; no. 24 and previous chapters in this series. Chesnut, D. B. Annu. Rep. NMR Spectrosc. 1994, 29, 71-122. Webb, G. A. In NMR Shieldings and Molecular Structure; Tossell, J. A., Ed.; Kluwer Academic Publishers: Norwell, MA, 1993.
- (1994) Annu. Rep. NMR Spectrosc. , vol.29 , pp. 71-122
- Chesnut, D.B.¹

44
- 0003490993
- Tossell, J. A., Ed.; Kluwer Academic Publishers: Norwell, MA
- For general reviews of theory of magnetic shielding see, for example: Jameson, C. J. In Nuclear Magnetic Resonance; Specialist Periodical Reports; The Chemical Society; London, 1995; no. 24 and previous chapters in this series. Chesnut, D. B. Annu. Rep. NMR Spectrosc. 1994, 29, 71-122. Webb, G. A. In NMR Shieldings and Molecular Structure; Tossell, J. A., Ed.; Kluwer Academic Publishers: Norwell, MA, 1993.
- (1993) NMR Shieldings and Molecular Structure
- Webb, G.A.¹

45
- 0000719180
- London, F. J. Phys. Radium (Paris) 1937, 8, 397-409.
- (1937) J. Phys. Radium (Paris) , vol.8 , pp. 397-409
- London, F.¹

46
- 40749094858
- Ditchfield, R. Mol. Phys. 1974, 27, 789-807.
- (1974) Mol. Phys. , vol.27 , pp. 789-807
- Ditchfield, R.¹

47
- 11744305193
- Wolinski, K.; Hinton, J. F.; Pulay, P. J. Am. Chem. Soc. 1990, 112, 8251-8260. Häser, M.; Ahlrichs, R.; Baron, H. P.; Weiss, P.; Horn, H. Theor. Chim. Acta 1992, 83, 455-470.
- (1990) J. Am. Chem. Soc. , vol.112 , pp. 8251-8260
- Wolinski, K.¹ Hinton, J.F.² Pulay, P.³

48
- 0000770899
- Wolinski, K.; Hinton, J. F.; Pulay, P. J. Am. Chem. Soc. 1990, 112, 8251-8260. Häser, M.; Ahlrichs, R.; Baron, H. P.; Weiss, P.; Horn, H. Theor. Chim. Acta 1992, 83, 455-470.
- (1992) Theor. Chim. Acta , vol.83 , pp. 455-470
- Häser, M.¹ Ahlrichs, R.² Baron, H.P.³ Weiss, P.⁴ Horn, H.⁵

49
- 0000389614
- Kutzelnigg, W. Isr. J. Chem. 1980, 19, 193-200. Schindler, M.; Kutzelnigg, W. J. Chem. Phys. 1982, 76, 1919-1933. Schindler, M.; Kutzelnigg, W. J. Am. Chem. Soc. 1983, 105, 1360-1370. Schindler, M.; Kutzelnigg, W. Mol. Phys. 1983, 48, 781-798.
- (1980) Isr. J. Chem. , vol.19 , pp. 193-200
- Kutzelnigg, W.¹

50
- 1842285126
- Kutzelnigg, W. Isr. J. Chem. 1980, 19, 193-200. Schindler, M.; Kutzelnigg, W. J. Chem. Phys. 1982, 76, 1919-1933. Schindler, M.; Kutzelnigg, W. J. Am. Chem. Soc. 1983, 105, 1360-1370. Schindler, M.; Kutzelnigg, W. Mol. Phys. 1983, 48, 781-798.
- (1982) J. Chem. Phys. , vol.76 , pp. 1919-1933
- Schindler, M.¹ Kutzelnigg, W.²

51
- 33845550221
- Kutzelnigg, W. Isr. J. Chem. 1980, 19, 193-200. Schindler, M.; Kutzelnigg, W. J. Chem. Phys. 1982, 76, 1919-1933. Schindler, M.; Kutzelnigg, W. J. Am. Chem. Soc. 1983, 105, 1360-1370. Schindler, M.; Kutzelnigg, W. Mol. Phys. 1983, 48, 781-798.
- (1983) J. Am. Chem. Soc. , vol.105 , pp. 1360-1370
- Schindler, M.¹ Kutzelnigg, W.²

52
- 1242268872
- Kutzelnigg, W. Isr. J. Chem. 1980, 19, 193-200. Schindler, M.; Kutzelnigg, W. J. Chem. Phys. 1982, 76, 1919-1933. Schindler, M.; Kutzelnigg, W. J. Am. Chem. Soc. 1983, 105, 1360-1370. Schindler, M.; Kutzelnigg, W. Mol. Phys. 1983, 48, 781-798.
- (1983) Mol. Phys. , vol.48 , pp. 781-798
- Schindler, M.¹ Kutzelnigg, W.²

53
- 0000572756
- Diehl, P., Fluck, E., Kosfeld, R., Eds.; Springer: Berlin
- For reviews, see: Kutzelnigg, W.; Fleischer, U.; Schindler, M. In NMR Basic Principles and Progress; Diehl, P., Fluck, E., Kosfeld, R., Eds.; Springer: Berlin, 1990; Vol. 23, pp 165-262. Kutzelnigg, W.; van Wüllen, Ch.; Fleischer, U.; Franke, R.; Mourik, T. v. In NMR Shieldings and Molecular Structure; Tossell, J. A. Ed.: Kluwer Academic Publishers: Norwell, MA, 1993.
- (1990) NMR Basic Principles and Progress , vol.23 , pp. 165-262
- Kutzelnigg, W.¹ Fleischer, U.² Schindler, M.³

54
- 1842397054
- Tossell, J. A. Ed.: Kluwer Academic Publishers: Norwell, MA
- For reviews, see: Kutzelnigg, W.; Fleischer, U.; Schindler, M. In NMR Basic Principles and Progress; Diehl, P., Fluck, E., Kosfeld, R., Eds.; Springer: Berlin, 1990; Vol. 23, pp 165-262. Kutzelnigg, W.; van Wüllen, Ch.; Fleischer, U.; Franke, R.; Mourik, T. v. In NMR Shieldings and Molecular Structure; Tossell, J. A. Ed.: Kluwer Academic Publishers: Norwell, MA, 1993.
- (1993) NMR Shieldings and Molecular Structure
- Kutzelnigg, W.¹ Van Wüllen, Ch.² Fleischer, U.³ Franke, R.⁴ Mourik, T.V.⁵

55
- 36549098389
- Hansen, Aa. E.; Bouman, T. D. J. Chem. Phys. 1985, 82, 5035-5047. Facelli, J. C.; Grant, D. M.; Bouman, T. D.; Hansen, Aa. E. J. Comput. Chem. 1990, 11, 32-44. Kirby, R. A.; Hansen, Aa. E. Int. J. Quantum Chem. 1996, 57, 199-205.
- (1985) J. Chem. Phys. , vol.82 , pp. 5035-5047
- Hansen, Aa.E.¹ Bouman, T.D.²

56
- 84986527757
- Hansen, Aa. E.; Bouman, T. D. J. Chem. Phys. 1985, 82, 5035-5047. Facelli, J. C.; Grant, D. M.; Bouman, T. D.; Hansen, Aa. E. J. Comput. Chem. 1990, 11, 32-44. Kirby, R. A.; Hansen, Aa. E. Int. J. Quantum Chem. 1996, 57, 199-205.
- (1990) J. Comput. Chem. , vol.11 , pp. 32-44
- Facelli, J.C.¹ Grant, D.M.² Bouman, T.D.³ Hansen, Aa.E.⁴

57
- 0008898237
- Hansen, Aa. E.; Bouman, T. D. J. Chem. Phys. 1985, 82, 5035-5047. Facelli, J. C.; Grant, D. M.; Bouman, T. D.; Hansen, Aa. E. J. Comput. Chem. 1990, 11, 32-44. Kirby, R. A.; Hansen, Aa. E. Int. J. Quantum Chem. 1996, 57, 199-205.
- (1996) Int. J. Quantum Chem. , vol.57 , pp. 199-205
- Kirby, R.A.¹ Hansen, Aa.E.²

58
- 4243914043
- Bouman, T. D.; Hansen, Aa. E. Chem. Phys. Lett. 1990, 175, 292-299. Bouman, T. D.; Hansen, Aa.E. Chem. Phys. Lett. 1992, 197, 59-66.
- (1990) Chem. Phys. Lett. , vol.175 , pp. 292-299
- Bouman, T.D.¹ Hansen, Aa.E.²

59
- 0038684112
- Bouman, T. D.; Hansen, Aa. E. Chem. Phys. Lett. 1990, 175, 292-299. Bouman, T. D.; Hansen, Aa.E. Chem. Phys. Lett. 1992, 197, 59-66.
- (1992) Chem. Phys. Lett. , vol.197 , pp. 59-66
- Bouman, T.D.¹ Hansen, Aa.E.²

60
- 36549101576
- Oddershede, J.; Geertsen, J. J. Chem. Phys. 1990, 92, 6036-6042.
- (1990) J. Chem. Phys. , vol.92 , pp. 6036-6042
- Oddershede, J.¹ Geertsen, J.²

61
- 0000045224
- Gauss, J. Chem. Phys. Lett. 1992, 191, 614-620. Gauss, J. J. Chem. Phys. 1993, 99, 3629-3643. Bühl, M.; Gauss, J.; Hofmann, M.; Schleyer, P. v. R. J. Am. Chem. Soc. 1993, 115, 12385-12390. Bühl, M.; Thiel, W.; Fleischer, U.; Kutzelnigg, W. J. Phys. Chem. 1995, 99, 4000-4007.
- (1992) Chem. Phys. Lett. , vol.191 , pp. 614-620
- Gauss, J.¹

62
- 9444290281
- Gauss, J. Chem. Phys. Lett. 1992, 191, 614-620. Gauss, J. J. Chem. Phys. 1993, 99, 3629-3643. Bühl, M.; Gauss, J.; Hofmann, M.; Schleyer, P. v. R. J. Am. Chem. Soc. 1993, 115, 12385-12390. Bühl, M.; Thiel, W.; Fleischer, U.; Kutzelnigg, W. J. Phys. Chem. 1995, 99, 4000-4007.
- (1993) J. Chem. Phys. , vol.99 , pp. 3629-3643
- Gauss, J.¹

63
- 0027882503
- Gauss, J. Chem. Phys. Lett. 1992, 191, 614-620. Gauss, J. J. Chem. Phys. 1993, 99, 3629-3643. Bühl, M.; Gauss, J.; Hofmann, M.; Schleyer, P. v. R. J. Am. Chem. Soc. 1993, 115, 12385-12390. Bühl, M.; Thiel, W.; Fleischer, U.; Kutzelnigg, W. J. Phys. Chem. 1995, 99, 4000-4007.
- (1993) J. Am. Chem. Soc. , vol.115 , pp. 12385-12390
- Bühl, M.¹ Gauss, J.² Hofmann, M.³ V R, S.P.⁴

64
- 0040999525
- Gauss, J. Chem. Phys. Lett. 1992, 191, 614-620. Gauss, J. J. Chem. Phys. 1993, 99, 3629-3643. Bühl, M.; Gauss, J.; Hofmann, M.; Schleyer, P. v. R. J. Am. Chem. Soc. 1993, 115, 12385-12390. Bühl, M.; Thiel, W.; Fleischer, U.; Kutzelnigg, W. J. Phys. Chem. 1995, 99, 4000-4007.
- (1995) J. Phys. Chem. , vol.99 , pp. 4000-4007
- Bühl, M.¹ Thiel, W.² Fleischer, U.³ Kutzelnigg, W.⁴

65
- 0000965577
- Cybulski, S. M.; Bishop, D. M. J. Chem. Phys. 1993, 98, 8057-8064.
- (1993) J. Chem. Phys. , vol.98 , pp. 8057-8064
- Cybulski, S.M.¹ Bishop, D.M.²

66
- 0001685744
- Sundholm, D.; Gauss, J.; Ahlrichs, R. Chem. Phys. Lett. 1995, 243, 264-268. Gauss, J.; Stanton, J. F. J. Chem. Phys. 1996, 103, 3561-3577. Gauss, J.; Stanton, J. F. J. Chem. Phys. 1996, 104, 2574-2583.
- (1995) Chem. Phys. Lett. , vol.243 , pp. 264-268
- Sundholm, D.¹ Gauss, J.² Ahlrichs, R.³

67
- 36449004178
- Sundholm, D.; Gauss, J.; Ahlrichs, R. Chem. Phys. Lett. 1995, 243, 264-268. Gauss, J.; Stanton, J. F. J. Chem. Phys. 1996, 103, 3561-3577. Gauss, J.; Stanton, J. F. J. Chem. Phys. 1996, 104, 2574-2583.
- (1996) J. Chem. Phys. , vol.103 , pp. 3561-3577
- Gauss, J.¹ Stanton, J.F.²

68
- 0000789447
- Sundholm, D.; Gauss, J.; Ahlrichs, R. Chem. Phys. Lett. 1995, 243, 264-268. Gauss, J.; Stanton, J. F. J. Chem. Phys. 1996, 103, 3561-3577. Gauss, J.; Stanton, J. F. J. Chem. Phys. 1996, 104, 2574-2583.
- (1996) J. Chem. Phys. , vol.104 , pp. 2574-2583
- Gauss, J.¹ Stanton, J.F.²

69
- 0000623417
- van Wüllen, C.; Kutzelnigg, W. J. Chem. Phys. 1996, 104, 2330-2340.
- (1996) J. Chem. Phys. , vol.104 , pp. 2330-2340
- Van Wüllen, C.¹ Kutzelnigg, W.²

70
- 0002090650
- Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Chem. Phys. Lett. 1993, 204, 87-95. Malkin, V. G.; Malkina, O. L.; Casida, M. E.; Salahub, D. R. J. Am Chem. Soc. 1994, 116, 5898-5908. Kaupp, M.; Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Chem. Phys. Lett. 1995, 235, 382-388. Kaupp, M.; Malkin, V. G.; Malkina, O. L.; Salahub, D. R. J. Am. Chem. Soc. 1995, 117, 1851-1852. Malkin, V. G.; Malkina, O. L.; Salahub, D. R. J. Am. Chem. Soc. 1995, 117, 3294-3295. Woolf, T. B.; Malkin, V. G.; Roux, B.; Malkina, O. L.; Salahub, D. R. Chem. Phys. Lett. 1995, 239, 186-194.
- (1993) Chem. Phys. Lett. , vol.204 , pp. 87-95
- Malkin, V.G.¹ Malkina, O.L.² Salahub, D.R.³

71
- 0000814728
- Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Chem. Phys. Lett. 1993, 204, 87-95. Malkin, V. G.; Malkina, O. L.; Casida, M. E.; Salahub, D. R. J. Am Chem. Soc. 1994, 116, 5898-5908. Kaupp, M.; Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Chem. Phys. Lett. 1995, 235, 382-388. Kaupp, M.; Malkin, V. G.; Malkina, O. L.; Salahub, D. R. J. Am. Chem. Soc. 1995, 117, 1851-1852. Malkin, V. G.; Malkina, O. L.; Salahub, D. R. J. Am. Chem. Soc. 1995, 117, 3294-3295. Woolf, T. B.; Malkin, V. G.; Roux, B.; Malkina, O. L.; Salahub, D. R. Chem. Phys. Lett. 1995, 239, 186-194.
- (1994) J. Am Chem. Soc. , vol.116 , pp. 5898-5908
- Malkin, V.G.¹ Malkina, O.L.² Casida, M.E.³ Salahub, D.R.⁴

72
- 0000685315
- Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Chem. Phys. Lett. 1993, 204, 87-95. Malkin, V. G.; Malkina, O. L.; Casida, M. E.; Salahub, D. R. J. Am Chem. Soc. 1994, 116, 5898-5908. Kaupp, M.; Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Chem. Phys. Lett. 1995, 235, 382-388. Kaupp, M.; Malkin, V. G.; Malkina, O. L.; Salahub, D. R. J. Am. Chem. Soc. 1995, 117, 1851-1852. Malkin, V. G.; Malkina, O. L.; Salahub, D. R. J. Am. Chem. Soc. 1995, 117, 3294-3295. Woolf, T. B.; Malkin, V. G.; Roux, B.; Malkina, O. L.; Salahub, D. R. Chem. Phys. Lett. 1995, 239, 186-194.
- (1995) Chem. Phys. Lett. , vol.235 , pp. 382-388
- Kaupp, M.¹ Malkin, V.G.² Malkina, O.L.³ Salahub, D.R.⁴

73
- 0000845812
- Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Chem. Phys. Lett. 1993, 204, 87-95. Malkin, V. G.; Malkina, O. L.; Casida, M. E.; Salahub, D. R. J. Am Chem. Soc. 1994, 116, 5898-5908. Kaupp, M.; Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Chem. Phys. Lett. 1995, 235, 382-388. Kaupp, M.; Malkin, V. G.; Malkina, O. L.; Salahub, D. R. J. Am. Chem. Soc. 1995, 117, 1851-1852. Malkin, V. G.; Malkina, O. L.; Salahub, D. R. J. Am. Chem. Soc. 1995, 117, 3294-3295. Woolf, T. B.; Malkin, V. G.; Roux, B.; Malkina, O. L.; Salahub, D. R. Chem. Phys. Lett. 1995, 239, 186-194.
- (1995) J. Am. Chem. Soc. , vol.117 , pp. 1851-1852
- Kaupp, M.¹ Malkin, V.G.² Malkina, O.L.³ Salahub, D.R.⁴

74
- 0000179164
- Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Chem. Phys. Lett. 1993, 204, 87-95. Malkin, V. G.; Malkina, O. L.; Casida, M. E.; Salahub, D. R. J. Am Chem. Soc. 1994, 116, 5898-5908. Kaupp, M.; Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Chem. Phys. Lett. 1995, 235, 382-388. Kaupp, M.; Malkin, V. G.; Malkina, O. L.; Salahub, D. R. J. Am. Chem. Soc. 1995, 117, 1851-1852. Malkin, V. G.; Malkina, O. L.; Salahub, D. R. J. Am. Chem. Soc. 1995, 117, 3294-3295. Woolf, T. B.; Malkin, V. G.; Roux, B.; Malkina, O. L.; Salahub, D. R. Chem. Phys. Lett. 1995, 239, 186-194.
- (1995) J. Am. Chem. Soc. , vol.117 , pp. 3294-3295
- Malkin, V.G.¹ Malkina, O.L.² Salahub, D.R.³

75
- 0042056415
- Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Chem. Phys. Lett. 1993, 204, 87-95. Malkin, V. G.; Malkina, O. L.; Casida, M. E.; Salahub, D. R. J. Am Chem. Soc. 1994, 116, 5898-5908. Kaupp, M.; Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Chem. Phys. Lett. 1995, 235, 382-388. Kaupp, M.; Malkin, V. G.; Malkina, O. L.; Salahub, D. R. J. Am. Chem. Soc. 1995, 117, 1851-1852. Malkin, V. G.; Malkina, O. L.; Salahub, D. R. J. Am. Chem. Soc. 1995, 117, 3294-3295. Woolf, T. B.; Malkin, V. G.; Roux, B.; Malkina, O. L.; Salahub, D. R. Chem. Phys. Lett. 1995, 239, 186-194.
- (1995) Chem. Phys. Lett. , vol.239 , pp. 186-194
- Woolf, T.B.¹ Malkin, V.G.² Roux, B.³ Malkina, O.L.⁴ Salahub, D.R.⁵

76
- 0001158091
- van Wüllen, C. J. Chem. Phys. 1995, 102, 2806-2811. Malkin, V. G.; Malkina, O. L.; Salahub, D. R. J. Chem. Phys. 1996, 104, 1163-1164. van Wüllen, C. J. Chem. Phys. 1996, 104, 1165.
- (1995) J. Chem. Phys. , vol.102 , pp. 2806-2811
- Van Wüllen, C.¹

77
- 0013651176
- van Wüllen, C. J. Chem. Phys. 1995, 102, 2806-2811. Malkin, V. G.; Malkina, O. L.; Salahub, D. R. J. Chem. Phys. 1996, 104, 1163-1164. van Wüllen, C. J. Chem. Phys. 1996, 104, 1165.
- (1996) J. Chem. Phys. , vol.104 , pp. 1163-1164
- Malkin, V.G.¹ Malkina, O.L.² Salahub, D.R.³

78
- 0013670713
- van Wüllen, C. J. Chem. Phys. 1995, 102, 2806-2811. Malkin, V. G.; Malkina, O. L.; Salahub, D. R. J. Chem. Phys. 1996, 104, 1163-1164. van Wüllen, C. J. Chem. Phys. 1996, 104, 1165.
- (1996) J. Chem. Phys. , vol.104 , pp. 1165
- Van Wüllen, C.¹

79
- 0000797458
- Schreckenbach, G.; Ziegler, T. J. Phys. Chem. 1995, 99, 606-611. Ruiz-Morales, Y.; Schreckenbach, G.; Ziegler, T. J. Phys. Chem. 1996, 100, 3359-3367. Schreckenbach, G.; Ruiz-Morales, Y.; Ziegler, T. J. Chem. Phys. 1996, 104, 8605-8612.
- (1995) J. Phys. Chem. , vol.99 , pp. 606-611
- Schreckenbach, G.¹ Ziegler, T.²

80
- 5244286375
- Schreckenbach, G.; Ziegler, T. J. Phys. Chem. 1995, 99, 606-611. Ruiz-Morales, Y.; Schreckenbach, G.; Ziegler, T. J. Phys. Chem. 1996, 100, 3359-3367. Schreckenbach, G.; Ruiz-Morales, Y.; Ziegler, T. J. Chem. Phys. 1996, 104, 8605-8612.
- (1996) J. Phys. Chem. , vol.100 , pp. 3359-3367
- Ruiz-Morales, Y.¹ Schreckenbach, G.² Ziegler, T.³

81
- 22744458954
- Schreckenbach, G.; Ziegler, T. J. Phys. Chem. 1995, 99, 606-611. Ruiz-Morales, Y.; Schreckenbach, G.; Ziegler, T. J. Phys. Chem. 1996, 100, 3359-3367. Schreckenbach, G.; Ruiz-Morales, Y.; Ziegler, T. J. Chem. Phys. 1996, 104, 8605-8612.
- (1996) J. Chem. Phys. , vol.104 , pp. 8605-8612
- Schreckenbach, G.¹ Ruiz-Morales, Y.² Ziegler, T.³

82
- 1242268874
- Cheeseman, J. R.; Trucks, G. W.; Keith, T. A.; Frisch, M. J. J. Chem. Phys.1996, 104, 5497-5509.
- (1996) J. Chem. Phys. , vol.104 , pp. 5497-5509
- Cheeseman, J.R.¹ Trucks, G.W.² Keith, T.A.³ Frisch, M.J.⁴

83
- 0004133516
- Gaussian, Inc.: Pittsburgh, PA
- Gaussian 94, Revision B.3; Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T. G.; Petersson, A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian, Inc.: Pittsburgh, PA, 1995.
- (1995) Gaussian 94, Revision B.3
- Frisch, M.J.¹ Trucks, G.W.² Schlegel, H.B.³ Gill, P.M.W.⁴ Johnson, B.G.⁵ Robb, M.A.⁶ Cheeseman, J.R.⁷ Keith, T.G.⁸ Petersson, A.⁹ Montgomery, J.A.¹⁰ Raghavachari, K.¹¹ Al-Laham, M.A.¹² Zakrzewski, V.G.¹³ Ortiz, J.V.¹⁴ Foresman, J.B.¹⁵ Peng, C.Y.¹⁶ Ayala, P.Y.¹⁷ Chen, W.¹⁸ Wong, M.W.¹⁹ Andres, J.L.²⁰ more..

84
- 0038619345
- Bühl, M.; Schleyer, P. v. R. J. Am. Chem. Soc. 1992, 114, 477-491.
- (1992) J. Am. Chem. Soc. , vol.114 , pp. 477-491
- Bühl, M.¹ V R, S.P.²

85
- 0347170005
- Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257-2261. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213-222.
- (1972) J. Chem. Phys. , vol.56 , pp. 2257-2261
- Hehre, W.J.¹ Ditchfield, R.² Pople, J.A.³

86
- 33748545144
- Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257-2261. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213-222.
- (1973) Theor. Chim. Acta , vol.28 , pp. 213-222
- Hariharan, P.C.¹ Pople, J.A.²

87
- 6944251055
- Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618-622.
- (1934) Phys. Rev. , vol.46 , pp. 618-622
- Møller, C.¹ Plesset, M.S.²

88
- 0003569570
- Oxford: New York
- Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford: New York, 1989. March, N. H. Electron Density Theory of Atoms and Molecules; Academic: San Diego, CA, 1992.
- (1989) Density Functional Theory of Atoms and Molecules
- Parr, R.G.¹ Yang, W.²

89
- 0003859829
- Academic: San Diego, CA
- Parr, R. G.; Yang, W. Density Functional Theory of Atoms and Molecules; Oxford: New York, 1989. March, N. H. Electron Density Theory of Atoms and Molecules; Academic: San Diego, CA, 1992.
- (1992) Electron Density Theory of Atoms and Molecules
- March, N.H.¹

90
- 10644250257
- Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864-871. Kohn, W.; Sham L. J. Phys. Rev. A 1965, 140, 1133-1138.
- (1964) Phys. Rev. B , vol.136 , pp. 864-871
- Hohenberg, P.¹ Kohn, W.²

91
- 0042113153
- Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864-871. Kohn, W.; Sham L. J. Phys. Rev. A 1965, 140, 1133-1138.
- (1965) Phys. Rev. a , vol.140 , pp. 1133-1138
- Kohn, W.¹ Sham, L.J.²

92
- 4243553426
- Becke, A. D. Phys. Rev. A 1988, 38, 3098-3100.
- (1988) Phys. Rev. a , vol.38 , pp. 3098-3100
- Becke, A.D.¹

93
- 77956779984
- Becke, A. D. J. Chem. Phys. 1992, 96, 2155-2160. Becke, A. D. J. Chem. Phys. 1992, 97, 9173-9177. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
- (1992) J. Chem. Phys. , vol.96 , pp. 2155-2160
- Becke, A.D.¹

94
- 0001161681
- Becke, A. D. J. Chem. Phys. 1992, 96, 2155-2160. Becke, A. D. J. Chem. Phys. 1992, 97, 9173-9177. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
- (1992) J. Chem. Phys. , vol.97 , pp. 9173-9177
- Becke, A.D.¹

95
- 0000189651
- Becke, A. D. J. Chem. Phys. 1992, 96, 2155-2160. Becke, A. D. J. Chem. Phys. 1992, 97, 9173-9177. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
- (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
- Becke, A.D.¹

96
- 0000620927
- Wang, Y.; Perdew, J. P. Phys. Rev. B 1991, 44, 13298-13307. Wang, Y.; Perdew, J. P. Phys. Rev. B 1991, 43, 8911-8916. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244-13249. 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, 6671-6687.
- (1991) Phys. Rev. B , vol.44 , pp. 13298-13307
- Wang, Y.¹ Perdew, J.P.²

97
- 0001263399
- Wang, Y.; Perdew, J. P. Phys. Rev. B 1991, 44, 13298-13307. Wang, Y.; Perdew, J. P. Phys. Rev. B 1991, 43, 8911-8916. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244-13249. 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, 6671-6687.
- (1991) Phys. Rev. B , vol.43 , pp. 8911-8916
- Wang, Y.¹ Perdew, J.P.²

98
- 33645898818
- Wang, Y.; Perdew, J. P. Phys. Rev. B 1991, 44, 13298-13307. Wang, Y.; Perdew, J. P. Phys. Rev. B 1991, 43, 8911-8916. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244-13249. 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, 6671-6687.
- (1992) Phys. Rev. B , vol.45 , pp. 13244-13249
- Perdew, J.P.¹ Wang, Y.²

99
- 23244460838
- Wang, Y.; Perdew, J. P. Phys. Rev. B 1991, 44, 13298-13307. Wang, Y.; Perdew, J. P. Phys. Rev. B 1991, 43, 8911-8916. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244-13249. 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, 6671-6687.
- (1992) Phys. Rev. B , vol.46 , pp. 6671-6687
- 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

100
- 3342922190
- Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280-1303. Johnson, B. G.; Gill, P. M. W.; Pople, J. A. J. Chem. Phys. 1993, 98, 5612-5626. Neuman, R.; Handy, N. C. Chem. Phys. Lett. 1995, 246, 381-386. Grabo, T.; Gross, E. K. U. Chem. Phys. Lett. 1995, 240, 141-150. Edgecombe, K. E.; Becke, A. D. Chem. Phys. Lett. 1995, 244, 427-432.
- (1992) J. Chem. Phys. , vol.96 , pp. 1280-1303
- Andzelm, J.¹ Wimmer, E.²

101
- 16444375810
- Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280-1303. Johnson, B. G.; Gill, P. M. W.; Pople, J. A. J. Chem. Phys. 1993, 98, 5612-5626. Neuman, R.; Handy, N. C. Chem. Phys. Lett. 1995, 246, 381-386. Grabo, T.; Gross, E. K. U. Chem. Phys. Lett. 1995, 240, 141-150. Edgecombe, K. E.; Becke, A. D. Chem. Phys. Lett. 1995, 244, 427-432.
- (1993) J. Chem. Phys. , vol.98 , pp. 5612-5626
- Johnson, B.G.¹ Gill, P.M.W.² Pople, J.A.³

102
- 0001481947
- Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280-1303. Johnson, B. G.; Gill, P. M. W.; Pople, J. A. J. Chem. Phys. 1993, 98, 5612-5626. Neuman, R.; Handy, N. C. Chem. Phys. Lett. 1995, 246, 381-386. Grabo, T.; Gross, E. K. U. Chem. Phys. Lett. 1995, 240, 141-150. Edgecombe, K. E.; Becke, A. D. Chem. Phys. Lett. 1995, 244, 427-432.
- (1995) Chem. Phys. Lett. , vol.246 , pp. 381-386
- Neuman, R.¹ Handy, N.C.²

103
- 34247205438
- Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280-1303. Johnson, B. G.; Gill, P. M. W.; Pople, J. A. J. Chem. Phys. 1993, 98, 5612-5626. Neuman, R.; Handy, N. C. Chem. Phys. Lett. 1995, 246, 381-386. Grabo, T.; Gross, E. K. U. Chem. Phys. Lett. 1995, 240, 141-150. Edgecombe, K. E.; Becke, A. D. Chem. Phys. Lett. 1995, 244, 427-432.
- (1995) Chem. Phys. Lett. , vol.240 , pp. 141-150
- Grabo, T.¹ Gross, E.K.U.²

104
- 0000316452
- Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280-1303. Johnson, B. G.; Gill, P. M. W.; Pople, J. A. J. Chem. Phys. 1993, 98, 5612-5626. Neuman, R.; Handy, N. C. Chem. Phys. Lett. 1995, 246, 381-386. Grabo, T.; Gross, E. K. U. Chem. Phys. Lett. 1995, 240, 141-150. Edgecombe, K. E.; Becke, A. D. Chem. Phys. Lett. 1995, 244, 427-432.
- (1995) Chem. Phys. Lett. , vol.244 , pp. 427-432
- Edgecombe, K.E.¹ Becke, A.D.²

105
- 0010244269
- Pyka, J.; Kreglewski, M. J. Mol. Spectrosc. 1985, 109, 207-220. Castellá-Ventura, M.; Kassab, E. Spectrochim. Acta A 1994, 50, 69-86.
- (1985) J. Mol. Spectrosc. , vol.109 , pp. 207-220
- Pyka, J.¹ Kreglewski, M.²

106
- 4243988013
- Pyka, J.; Kreglewski, M. J. Mol. Spectrosc. 1985, 109, 207-220. Castellá-Ventura, M.; Kassab, E. Spectrochim. Acta A 1994, 50, 69-86.
- (1994) Spectrochim. Acta a , vol.50 , pp. 69-86
- Castellá-Ventura, M.¹ Kassab, E.²

107
- 0001667947
- Larson, N. W.; Hansen, E. L.; Nicolaisen, F. M. Chem. Phys. Lett. 1976, 43, 584-586. Kydd, R. A.; Krueger, P. J. Chem. Phys. Lett. 1977, 49, 539-543.
- (1976) Chem. Phys. Lett. , vol.43 , pp. 584-586
- Larson, N.W.¹ Hansen, E.L.² Nicolaisen, F.M.³

108
- 0001015909
- Larson, N. W.; Hansen, E. L.; Nicolaisen, F. M. Chem. Phys. Lett. 1976, 43, 584-586. Kydd, R. A.; Krueger, P. J. Chem. Phys. Lett. 1977, 49, 539-543.
- (1977) Chem. Phys. Lett. , vol.49 , pp. 539-543
- Kydd, R.A.¹ Krueger, P.J.²

109
- 0001309241
- Barfield, M.; Yamamura, S. H. J. Am. Chem. Soc. 1990, 112, 4747-4758. Barfield, M. In NMR Shielding and Molecular Structure; Tossell, J. A., Ed.; Kluwer Academic Publishers: Norwell, MA, 1993.
- (1990) J. Am. Chem. Soc. , vol.112 , pp. 4747-4758
- Barfield, M.¹ Yamamura, S.H.²

110
- 0001309241
- Tossell, J. A., Ed.; Kluwer Academic Publishers: Norwell, MA
- Barfield, M.; Yamamura, S. H. J. Am. Chem. Soc. 1990, 112, 4747-4758. Barfield, M. In NMR Shielding and Molecular Structure; Tossell, J. A., Ed.; Kluwer Academic Publishers: Norwell, MA, 1993.
- (1993) NMR Shielding and Molecular Structure
- Barfield, M.¹

111
- 0001150918
- Barfield, M. J. Am. Chem. Soc. 1993, 115, 6916-6928.
- (1993) J. Am. Chem. Soc. , vol.115 , pp. 6916-6928
- Barfield, M.¹

112
- 0001496662
- Barfield, M. J. Am. Chem. Soc. 1995, 117, 2862-2876.
- (1995) J. Am. Chem. Soc. , vol.117 , pp. 2862-2876
- Barfield, M.¹

113
- 0000142626
- Brand, J. C. D.; Williams, D. R.; Cook, T. J. J. Mol. Spectrosc. 1966, 20, 359-380.
- (1966) J. Mol. Spectrosc. , vol.20 , pp. 359-380
- Brand, J.C.D.¹ Williams, D.R.² Cook, T.J.³

114
- 33751522096
- Quack, M.; Stockburger, M. J. Mol. Spectrosc. 1972, 43, 87-116.
- (1972) J. Mol. Spectrosc. , vol.43 , pp. 87-116
- Quack, M.¹ Stockburger, M.²

115
- 1842317818
- note
- 58 On the basis of the -7.0 ppm value for gas phase methane, the average deviation for the same set of data is -2.5 ppm.

116
- 0000288734
- Jameson, A. K.; Jameson, C. J. Chem. Phys. Lett. 1987, 134, 461-466.
- (1987) Chem. Phys. Lett. , vol.134 , pp. 461-466
- Jameson, A.K.¹ Jameson, C.J.²

117
- 0003466385
- Pergamon: Oxford, U.K.
- 32
- (1966) High Resolution Nuclear Magnetic Resonance , vol.2
- Emsley, J.W.¹ Feeney, J.² Sutcliffe, L.H.³

118
- 0001539391
- Mason, J., Ed.; Plenum: New York
- Mason, J. In Multinuclear NMR; Mason, J., Ed.; Plenum: New York, 1987; pp 335-367. Litchman, W. M.; Alei, M., Jr.; Florin, A. E. J. Chem. Phys. 1969, 50, 1031-1032. Alei, M., Jr.; Florin, A. E.; Litchman, W. M.; O'Brien, J. F. J. Phys. Chem. 1971, 75, 932-938.
- (1987) Multinuclear NMR , pp. 335-367
- Mason, J.¹

119
- 0000958607
- Mason, J. In Multinuclear NMR; Mason, J., Ed.; Plenum: New York, 1987; pp 335-367. Litchman, W. M.; Alei, M., Jr.; Florin, A. E. J. Chem. Phys. 1969, 50, 1031-1032. Alei, M., Jr.; Florin, A. E.; Litchman, W. M.; O'Brien, J. F. J. Phys. Chem. 1971, 75, 932-938.
- (1969) J. Chem. Phys. , vol.50 , pp. 1031-1032
- Litchman, W.M.¹ Alei Jr., M.² Florin, A.E.³

120
- 0041021973
- Mason, J. In Multinuclear NMR; Mason, J., Ed.; Plenum: New York, 1987; pp 335-367. Litchman, W. M.; Alei, M., Jr.; Florin, A. E. J. Chem. Phys. 1969, 50, 1031-1032. Alei, M., Jr.; Florin, A. E.; Litchman, W. M.; O'Brien, J. F. J. Phys. Chem. 1971, 75, 932-938.
- (1971) J. Phys. Chem. , vol.75 , pp. 932-938
- Alei Jr., M.¹ Florin, A.E.² Litchman, W.M.³ O'Brien, J.F.⁴

121
- 0003150192
- A similar value, 400.9 ppm, was suggested: Witanowski, M.; Stefaniak, L.; Webb, G. A. Annu. Rep. NMR Spectrosc. 1993, 25, 88.
- (1993) Annu. Rep. NMR Spectrosc. , vol.25 , pp. 88
- Witanowski, M.¹ Stefaniak, L.² Webb, G.A.³

122
- 0010762553
- TriMatrix, Inc.: Seattle, WA
- Axum: Technical Graphics and Data Analysis, 2nd ed.; TriMatrix, Inc.: Seattle, WA, 1992.
- (1992) Axum: Technical Graphics and Data Analysis, 2nd Ed.

123
- 48749144559
- Shaka, A. J.; Keeler, J.; Freeman, R. J. Magn. Reson. 1983, 53, 313-340.
- (1983) J. Magn. Reson. , vol.53 , pp. 313-340
- Shaka, A.J.¹ Keeler, J.² Freeman, R.³

124
- 0042135069
- Carpenter, J. E.; McGrath, M. P.; Hehre, W. J. J. Am. Chem. Soc. 1989, 111, 6154-6156.
- (1989) J. Am. Chem. Soc. , vol.111 , pp. 6154-6156
- Carpenter, J.E.¹ McGrath, M.P.² Hehre, W.J.³

125
- 11644266970
- Mulliken, R. S. J. Chem. Phys. 1955, 23, 1833-1840.
- (1955) J. Chem. Phys. , vol.23 , pp. 1833-1840
- Mulliken, R.S.¹

126
- 0000445221
- Huzinaga, S.; Sakai, Y.; Miyoshi, E.; Narita, S. J. Chem. Phys. 1990, 93, 3319-3325.
- (1990) J. Chem. Phys. , vol.93 , pp. 3319-3325
- Huzinaga, S.¹ Sakai, Y.² Miyoshi, E.³ Narita, S.⁴

127
- 0001592778
- Bohmann, J.; Farrar, T. C. J. Phys. Chem. 1996, 100, 2646-2651.
- (1996) J. Phys. Chem. , vol.100 , pp. 2646-2651
- Bohmann, J.¹ Farrar, T.C.²

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