Ab initio comparative study of the electronic structure of testosterone, epitestosterone and androstenedione

Journal of Molecular Structure: THEOCHEM

Volumn 422, Issue 1-3, 1998, Pages 167-177

  Kubli Garfias, Carlos ^a  

^a UNIVERSIDAD NACIONAL AUTÓNOMA DE MÉXICO   (Mexico)

Author keywords

Ab initio calculations; Androstenedione; Electronic structure; Epitestosterone; Testosterone

Indexed keywords

EID: 0013109520     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(97)00116-4     Document Type: Article

References (19)

1. P.J. Roberts, R.C. Pettersen, G.M. Sheldrick, N.W. Issacs, O. Kennard, J. Chem. Soc. Perkin II (1973) 1978-1984.
2. N.W. Isaacs, W.D.S. Motherwell, J.C. Coppola, O. Kennard, J. Chem. Soc. Perkin II (1972) 2335-2339.
3. B. Busetta, G. Comberton, C. Courseille, M. Hospital, Cryst. Struct. Comm. 1 (1972) 129-133.
4. W.L. Duax, D.A. Norton, Atlas of Steroid Structure Vol. 1, IFI/Plenum, New York, 1975, pp 414-417 and 430-433.
5. H. Repmann, Theoret. Chim. Acta (Berl). 17 (1970) 396-407.
6. L. Klasinc, Lj. Paša-Tolić, B. Kovač and S.P. McGlynn, Int. J. Quantum Chem Quantum Biol. Symp. 16 (1989) 331-341.
7. C. Kubli-Garfias, J. Mendieta, R. Vazquez, J. Mol. Struct. (Theochem) 388 (1996) 35-41.
8. T. Cvitaš, B. Kovač, Lj. Paša-Tolić, B. Ruščić, L. Klasinc, J.V.L. Knop, N.S. Bhacca, S.P. McGlynn. Pure Appl. Chem. 61 (1989) 2139-2150.
9. C. Kubli-Garfias, Int. J. Quantum. Chem. 62 (1996) 279-289.
10. W. Neudert, H. Röpke, Atlas of Steroid Spectra, Springer Verlag, Berlin, 1975.
11. Spartan version 4.0, Wavefunction, Inc. 18401 Von Karman Ave., #370, Irvine, CA 92715, USA, © 1995 Wavefunction Inc.
12. M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Foresman, B G. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzalez, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Stewart, J.A. Pople, GAUSSIAN 92, Gaussian, Inc., Pittsburgh, PA, 1992.
13. W. Klyne, V. Prelog, Experientia 16 (1960) 521-528.
14. B. Fuchs, in: E.L. Eliel, N.L. Allinger (Eds.), Topics in Stereochemistry, Vol. 10, John Wiley and Sons, New York, 1978, pp. 1-94.
15. C. Altona, H.J. Giese, C. Romers, Tetrahedron. 24 (1968) 13-19.
16. W.L. Duax, J.F. Griffin, D.C. Roher, J. Am. Chem. Soc. 103 (1981) 6705-6712.
17. C. Kubli-Garfias, J. Mol. Struct. (Theochem) (1997) in press.
18. R.I. Dorfman, F. Ungar. Metabolism of Steroid Hormones, Academic Press, 1965, pp. 299-310.
19. J.E. Lovelock, P.G. Simmonds, W.J.A. Vandenheuvel, Nature. 197 (1963) 249-251.