Dependence of multiplicity on conformation: Ground states of o-, m- and p-phenylenediamine dications

Synthetic Metals

Volumn 100, Issue 3, 1999, Pages 261-268

  Cui, Meng ^a   Feng, Ji Kang ^a   Zhang, Hong Xing ^a   Ge, Mao Fa ^a   Sun, Chia Chung ^a   Zhang, Jing Ping ^b  

^a JILIN UNIVERSITY   (China)

^b NORTHEAST NORMAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

AMINES; AROMATIC COMPOUNDS; CHEMICAL BONDS; CONFORMATIONS; ELECTRON ENERGY LEVELS;

COMPLETE ACTIVE SPACE SELF-CONSISTENT FIELD (CASSCF) THEORY; GENERAL VALENCE BOND (GVB) THEORY; PHENYLENEDIAMINE DICATIONS; RESTRICTED OPEN-SHELL HARTREE-FOCK (ROHF) THEORY;

ORGANIC CONDUCTORS;

EID: 0032671881     PISSN: 03796779     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0379-6779(99)00030-2     Document Type: Article

References (27)

1. H.C. Longuet-Higgins, J. Chem. Phys. 18 (1950) 265, 275, 283.
2. H.C. Longuet-Higgins, Theoretical Organic Chemistry, Kekule Symposium, Butterworth, London, 1958, pp. 9-19.
3. Mataga N. Theor. Chim. Acta. 10:1968;273.
4. Ovchinnikov A.A. Theor. Chim. Acta. 47:1978;297.
5. Yamaguchi K., Toyoda Y., Fueno T. Synth. Met. 19:1987;81-86.
6. Dvolaitzky M., Chiarelli R., Rassat A. Angew. Chem. Int., Ed. Engl. 31:1992;180.
7. Kanno F., Inoue K., Koga N., Iwamura H. J. Am. Chem. Soc. 115:1993;847.
8. Okad K., Imakura T., Oda M., Kajiwara A., Kamachi M., Yamaguchi M. J. Am. Chem. Soc. 119:1997;5740-5741.
9. Fang S., Lee M.S., Hrobat D.A., Borden W.T. J. Am. Chem. Soc. 117:1995;6727-6731.
10. Okada K., Imakura T., Oda M., Murai H., Baumgarten M. J. Am. Chem. Soc. 118:1996;3047-3048.
11. K. Okada, T. Imakura, M. Oda, A. Kajiwara, M. Kamachi, K. Sato, D. Shiomi, T. Takui, K. Itoh, L. Gherghel, M. Baumgaren, J. Am. Chem. Soc., Perkin Trans. 2 (1997) 1059.
12. McWeeny R., Dierkson G. J. Chem. Phys. Lett. 49:1968;4852-4856.
13. Roothaan C.C.J. Rev. Mod. Phys. 32:1960;179-185.
14. Hunt W.J., Goddard W.A. III, Dunning T.H. Jr. Chem. Phys. Lett. 6:1970;147-151.
15. Goddard W.A. III, Ladner R.C. J. Am. Chem. Soc. 93:1972;6750-6756.
16. Ladner R.C., Goddard W.A. III J. Chem. Phys. 51:1969;1073-1087.
17. Hunt W.J., Hay P.J., Goddard W.Q. III J. Chem. Phys. 57:1972;738-748.
18. Hegarty D., Robb M.A. Mol. Phys. 38:1979;1795.
19. Eade R.H.E., Robb M.A. Chem. Phys. Lett. 83:1981;362.
20. Schlegel H.B., Robb M.A. Chem. Phys. Lett. 93:1982;43.
21. Møller C., Plesset M.S. Phys. Rev. 46:1934;618.
22. Hariharan P.C., Pople J.A. Theor. Chim. Acta. 28:1973;213.
23. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T.A. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, Gaussian, Pittsburgh, PA, 1995.
24. Hoffman R. Acc. Chem. Res. 4:1971;1.
25. Gleiter R. Angew. Chem. Int., Ed. Engl. 13:1974;696.
26. Paddon-Row M.N. Acc. Chem. Res. 15:1982;245.
27. Gleiter R., Schafer W. Acc. Chem. Res. 23:1990;369.