Conformational searching using the comparative molecular field analysis (CoMFA) method of substituted arene–tricarbonyl–chromium complexes

Add time:07/31/2019    Source:sciencedirect.com

This article deals with the (η6-arene)–Cr(CO)3 interaction study. A new strategy developed using the comparative molecular field analysis (CoMFA) method has been developed. It consists of the arene–(CO)3 rotational barrier determination, which was determined from the partial least squares regression coefficients. The 1H-NMR calculated percentage of population of the 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.

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