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

页码：261 / 272

页数：12

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