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

被引：6
|
作者：
Elass, A
Mahieu, J
Brocard, J
Surpateanu, G
Vergoten, G
机构：
[1] Univ Littoral MREID, Lab Synth Organ & Environm, F-59140 Dunkerque, France
[2] Univ Sci & Technol Lille, Catalyse Heterogene & Homogene Lab, Grp Synth Organomet, CNRS,URA N402, F-59655 Villeneuve Dascq, France
[3] Univ Sci & Technol Lille, Ctr Rech & Etud Simulat & Modelisat Mol, F-59655 Villeneuve Dascq, France
来源：
JOURNAL OF MOLECULAR STRUCTURE | 1999年 / 475卷 / 2-3期
关键词：
(eta(6)-arene)-Cr(CO)(3); molecular mechanics; semi-empirical method; regiofunctionalization reactivity;
D O I：
10.1016/S0022-2860(98)00524-9
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
This paper presents a force field to evaluate the arene-Cr(CO)(3) interactions 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 study of several force fields has been undertaken. Similarly the comparison has 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 conformation of five other (eta(6)-arene)-Cr(CO)(3) on their corresponding reactivity is studied. (C) 1999 Elsevier Science B.V. All rights reserved.
引用
收藏
页码：261 / 272
页数：12
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