A comparative semi-empirical study of the effect of ring ortho- substitution on the conformation of diphenylamine

Journal of Molecular Structure: THEOCHEM

Volumn 469, Issue 1-3, 1999, Pages 15-23

  Boyle, Aidan ^a  

^a UNIVERSITY OF CAMPINAS   (Brazil)

Author keywords

AM1; Conformational analysis; Diphenylamine; Molecular modelling; MOPAC

Indexed keywords

CHLORINE DERIVATIVE; DIPHENYLAMINE; DIPHENYLAMINE DERIVATIVE; FUNCTIONAL GROUP; METHYL GROUP; PHENYL GROUP;

ARTICLE; CALCULATION; COMPARATIVE STUDY; CONFORMATION; CONTROLLED STUDY; ENERGY; GEOMETRY; IONIZATION;

EID: 0033198333     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(98)00518-1     Document Type: Article

References (32)

1. Z.P. Povet'eva, L.A. Chetkina, V.V. Kopylov, Kristallografiya 21 (1976) 312.
2. A. Hoekstra, A. Vos, P.B. Braun, J. Hornstra, Acta Crystallogr. Sect. B 31 (1975) 1708.
3. A.E. Obodovskaya, Z.A. Starikova, Yu.A. Ivanov, I.E. Pokrovskaya, Zh. Strukt. Khim. 27 (2) (1986) 184.
4. Z.A. Starikova, A.E. Obodovskaya, Yu.A. Ivanov, I.E. Pokrovskaya, Zh. Strukt. Khim. 30 (1) (1989) 185.
5. A. Boyle, J.F. Penneau, E.M. Genies, C. Riekel, J. Polym. Sci. Part B: Polym. Phys. 30 (1992) 265.
6. A. Boyle, PhD Thesis, Université Joseph Fourier, Grenoble, France, 1991.
7. J.P. Pouget, M.E. Jozefowicz, A.J. Epstein, A.G. MacDiarmid, Macromolecules 24 (1991) 1779.
8. J.P. Pouget, M. Laridjani, M.E. Jozefowicz, A.J. Epstein, E.M. Scherr, A.G. MacDiarmid, Synth. Met. 51 (1992) 95.
9. F. Lux, E.J. Samuelsen, E.T. Kang, Synth. Met. 69 (1995) 167.
10. E.M. Conwell, C.B. Duke, A. Paton, S. Jeyadeva, J. Chem. Phys. 88 (5) (1988) 3331.
11. D.S. Boudreaux, R.R. Chance, J.F. Wolf, L.W. Shacklette, J.L. Brédas, B. Thémans, J.M. André, J. Chem. Phys. 85 (1986) 4584.
12. R.H. Baughman, J.F. Wolf, E. Eckhardt, L.W. Shacklette, Synth. Met. 25 (1988) 121.
13. D.A. Smith, C.W. Ulmer II, M.J. Gilbert, J. Comp. Chem. 13 (5) (1992) 640.
14. M.J.S. Dewar, E.G. Zoebisch, E.F. Healy, J.J.P. Stewart, J. Am. Chem. Soc. 107 (1985) 3902.
15. S. Saebo, L. Radom, J. Mol. Struct. 105 (1983) 119.
16. J.S. Binkley, J.A. Polple, W.J. Hehre, J. Am. Chem. Soc. 102 (1980) 939.
17. Y. Wang, S. Saebo, C.U. Pittman Jr, J. Mol. Struct. (Theochem) 281 (1993) 91.
18. J.J.P. Stewart, J. Computer-Aided Mol. Des. 4 (1990) 1.
19. M.J.S. Dewar, E.G. Zoebisch, E.F. Healy, J.J.P. Stewart, J. Am. Chem. Soc. 107 (1985) 3902.
20. T.M. Krygowski, G. Hafelinger, J. Schule, Z. Naturforsch. 41B (1986) 895.
21. A. Domenicano, A. Vaciago, C.A. Coulson, Acta Cryst. B31 (1975) 221.
22. J.P. Mornon, R. Balby, C. Brassy, Compt. Rend. Acad. Sci. (Paris) C284 (1977) 779.
23. C. Brassy, J.P. Mornon, Compt. Rend. Acad. Sci. (Paris) C274 (1972) 1728.
24. A.N. Pankratov, S.P. Mushtakova, L.A. Grigov, Zh. Strukt. Khim. 26 (5) (1985) 170.
25. N.N. Gusakova, A.N. Pankratov, E.E. Federov, Zh. Strukt. Khim. 22 (3) (1981) 37.
26. A. Ito, K. Yoshizawa, K. Tanaka, T. Yamabe, Chem. Phys. Lett. 223 (1994) 27.
27. A.D. Gorse, M. Pesquer, J. Mol. Struct. (Theochem) 281 (1993) 21.
28. Y. Wang, S. Saibo, C.U. Pittman Jr, J. Mol. Struct. (Theochem) 281 (1993) 91.
29. V.B. Luzhkov, T.N. Yakushcenko, Zh. Strukt. Khim. 31 (1) (1990) 30.
30. Z.A. Starikova, Zh. Strukt. Khim. 30 (1989) 152; English edition: J. Struct. Chem. 30 (1989) 301.
31. Z.A. Starikova, Zh. Strukt. Khim. 30 (1989) 152; English edition: J. Struct. Chem. 30 (1989) 301.
32. D.G. Lister, J.K. Tyler, J.G. Hog, N.W. Larsen, J. Mol. Struct. 23 (1974) 253.