Molecular modelling of the polysubstitued (η6-arene)-Cr(CO)3 complex systems: Application to the (η6-arene)-Cr(CO)3 systems reactivity

Journal of Molecular Structure

Volumn 475, Issue 2-3, 1999, Pages 261-272

  Elass, A ^a   Mahieu, J ^a   Brocard, J ^b   Surpateanu, G ^a   Vergoten, G ^c  

^a UNIVERSITÉ DU LITTORAL CÔTE D OPALE   (France)

^b Grp Synethse Organometallique U   (France)

^c CRESiMM   (France)

Author keywords

( 6 Arene) Cr(CO)3; Molecular mechanics; Regiofunctionalization reactivity; Semi empirical method

Indexed keywords

CHROMIUM DERIVATIVE; POLYCYCLIC AROMATIC HYDROCARBON;

ARTICLE; CHEMICAL REACTION; COMPARATIVE STUDY; CONFORMATION; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR MODEL;

EID: 0033514306     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(98)00524-9     Document Type: Article

References (23)

1. A. Elass, J. Brocard, G. Surpateanu, G. Vergoten, Part I, Theochem (in press).
2. A. Elass, J. Brocard, G. Surpateanu, G. Vergoten, Part II, Theochem (in press).
3. Elass A., Mahieu J., Brocard J., Surpateanu G., Vergoten G. Part III, J. Mol. Struct. 475:1999;253-260.
4. Solladié-Cavallo A., Suffert J. Org. Magn. Reson. 14:1980;426.
5. Solladié-Cavallo A., Wipff G. Tetrahedron Letters. 21:1980;3047.
6. Brocard J., Laconi A., Couturier D. Org. Magn. Reson. 22:1984;369.
7. Brocard J., Lebibi J. J. Organomet. Chem. 320:1987;295.
8. Halgren T.A. J. Comput. Chem. 17:1996;490.
9. Clark M., Cramer III R.D., van Opdensch N. J. Comput. Chem. 10:1989;982.
10. J. Yu, W.J. Hehre, PM3(tm) semi-empirical method implemented in SPARTAN Package, tm=transition metal, SPARTAN 5.0, Wavefunction, Irvine, CA.
11. SPARTAN 5.0, Wavefunction, Irvine, CA.
12. Stewart J.J.P. J. Comput. Chem. 10:1989;209.
13. Boutonnet J.C., Levisalles J., Rose-Munch F., Rose E., Precigoux G., Leroy F. J. Organomet. Chem. 290:1985;153.
14. Hunter A.D., Shilliday L., Furey W.S., Zaworotko M.J. Organometallics. 11:1992;1550.
15. Le Maux P., Saillard J.Y., Grandjean D., Jaouen G. J. Org. Chem. 45:1980;4524.
16. Kundig E.P., Grivet C., Wenger E., Bernardinelli G., Williams A.F. Helv. Chim. Acta. 74:1991;2009.
17. Zaworotko M.J., Atwood J.L., Priester R.D. J. Coord. Chem. 22:1990;209.
18. Byers B.P., Hall M.B. Inorg. Chem. 26:1987;2186.
19. Baert F., Lamiot J., Lebibi J., Brocard J. Acta Cryst., C. 44:1988;1389.
20. Dusausoy Y., Protas J., Besancon J., Tirouflet J. Acta. Cryst., B. 29:1973;469.
21. Hunter G., Iverson D.J., Mislow K., Blount J.F. J. Am. Chem. Soc. 102:1980;5942.
22. Downton P.A., Mailvaganam B., Frampton C.S., Sayer B.G., McGlinchey M.J. J. Am. Chem. Soc. 112:1990;27.
23. Carter O.L., McPhail A.T., Sim G.A. J. Chem. Soc. A. 1:1966;822-838.