Molecular modelling of the polysubstituted (eta(6)-arene)-Cr(CO)(3) complex systems: application to the (eta(6)-arene)-Cr(CO)(3) systems reactivity

Authors
Elass, A Mahieu, J Brocard, J Surpateanu, G Vergoten, G
Citation
A. Elass et al., Molecular modelling of the polysubstituted (eta(6)-arene)-Cr(CO)(3) complex systems: application to the (eta(6)-arene)-Cr(CO)(3) systems reactivity, J MOL STRUC, 475(2-3), 1999, pp. 261-272
Citations number
19
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
00222860 → ACNP
Volume
475
Issue
2-3
Year of publication
1999
Pages
261 - 272
Database
ISI
SICI code
0022-2860(19990202)475:2-3<261:MMOTP(>2.0.ZU;2-Y
Abstract
This paper presents a force field to evaluate the arene-Cr(CO)(3) interacti ons in the (eta(6)-arene)-Cr(CO)(3) polysubstituted complexes. On the basis of several molecules for which X-ray data are available, a comparative stu dy of several force fields has been undertaken. Similarly the comparison ha s been established with results obtained by PM3(tm) semi-empirical method. The bases and the possibility to perform the transferability of this force field ape also presented. Moreover, influence of the most stable conformati on of five other (eta(6)-arene)-Cr(CO)(3) on their corresponding reactivity is studied. (C) 1999 Elsevier Science B.V. All rights reserved.