The structure of aniline by ab initio studies

Journal of Molecular Structure: THEOCHEM - Tập 281 Số 2-3 - Trang 91-98 - 1993
Yin Wang1, Svein Sæbø1, Charles U. Pittman1
1Department of Chemistry, Mississippi State University, Mississippi State, MS 39762, USA

Tóm tắt

Từ khóa


Tài liệu tham khảo

Lister, 1966, Chem. Commun., 6, 152

Lister, 1974, J. Mol. Struct., 23, 253, 10.1016/0022-2860(74)85039-8

Fukuyo, 1982, Acta Crystallogr., Sect. B, 38, 643, 10.1107/S056774088200363X

Quack, 1972, J. Mol. Spectrosc., 43, 87, 10.1016/0022-2852(72)90164-6

Larsen, 1976, Chem. Phys. Lett., 43, 584, 10.1016/0009-2614(76)80629-X

Catalán, 1977, J. Mol. Struct., 38, 209, 10.1016/0022-2860(77)87094-4

Hehre, 1972, J. Am. Chem. Soc., 94, 1496, 10.1021/ja00760a011

Nagy-Felsobuki, 1982, J. Mol. Struct., 88, 255, 10.1016/0166-1280(82)80175-9

Wolf, 1980, Theor. Chim. Acta., 54, 229, 10.1007/BF00578341

Cervellati, 1985, J. Mol. Struct. (Theochem), 122, 173, 10.1016/0166-1280(85)80078-6

Kao, 1988, J. Comput. Chem., 8, 905, 10.1002/jcc.540090812

Hehre, 1969, J. Chem. Phys., 51, 2657, 10.1063/1.1672392

Saebo, 1983, J. Mol. Struct., 105, 119, 10.1016/0166-1280(83)80038-4

Lathan, 1974, Prog. Phys. Org. Chem., 11, 175, 10.1002/9780470171905.ch3

Pople, 1977, 4

Hehre, 1986

Binkley, 1980, J. Am. Chem. Soc., 102, 939, 10.1021/ja00523a008

Niu, 1984, J. Mol. Struct. (Theochem), 109, 381, 10.1016/0166-1280(84)80022-6

Pulay, 1979, J. Am. Chem. Soc., 101, 2550, 10.1021/ja00504a009

Bock, 1986, Theor. Chim. Acta, 69, 235, 10.1007/BF00526422

Ditchfield, 1971, J. Chem. Phys., 54, 724, 10.1063/1.1674902

Hariharan, 1973, Theor. Chim. Acta, 28, 213, 10.1007/BF00533485

Y. Wang, C.U. Pittman, Jr., and S. Saebo, J. Org. Chem., in press.

1989, Program Manual, texas Version 89

Pulay, 1969, Mol. Phys., 17, 197, 10.1080/00268976900100941

Pulay, 1977, 4, 153

Frisch, 1992

Krishnan, 1980, J. Chem. Phys., 72, 650, 10.1063/1.438955

Saebø, 1985, Chem. Phys. Lett., 113, 13, 10.1016/0009-2614(85)85003-X

Koopmans, 1934, Phys. Fenn, 1, 103

McKean, 1984, J. Mol. Struct., 116, 313, 10.1016/0022-2860(84)87044-1

Boggs, 1981, J. Mol. Struct. (Theochem), 76, 329, 10.1016/0166-1280(81)85088-9

Boggs, 1982, J. Comput. Chem., 3, 344, 10.1002/jcc.540030309

Pulay, 1979, J. Am. Chem. Soc., 101, 2550, 10.1021/ja00504a009

Mitchell, 1990, J. Med. Chem., 25, 117, 10.1016/0223-5234(90)90018-X