Conformational searching using the comparative molecular field analysis (CoMFA) method of substituted arene-tricarbonylchromium complexes

This article deals with the (eta(6)-arene)-Cr(CO)(3) interaction study. A n ew strategy developed using the comparative molecular field analysis (CoMFA ) method has been developed. It consists of the arene-(CO)(3) rotational ba rrier determination, which was determined from the partial least squares re gression coefficients. The H-1-NMR calculated percentage of population of t he eclipsed forms of 22 complexes has been used in this correlation. These NMR data will be discussed on the basis of the classical QSAR and 3D-QSAR. The goal of this study is to show the possibility of using the CoMFA method as a force field tool development. (C) 1999 Elsevier Science B.V. All righ ts reserved.