Issue 3, 2001

On the regioselectivity of nucleophilic additions to anisole-Cr(CO)3 and related complexes: a density functional study

Abstract

The meta regioselectivity of the nucleophilic addition to methoxy-substituted arene-Cr(CO)3 complexes has been investigated by theoretical methods using density functional calculations employing the hybrid-DFT approach Becke3LYP and a flexible all-electron basis set. By calculating the relative energies and conformational preferences of the competing reactive intermediates (regioisomeric primary addition products) it was, among other things, demonstrated that the preferred reaction pathway proceeds [italic v (to differentiate from Times ital nu)]ia the most stable intermediate. Based on the theoretical results a refined mechanistic picture for a synthetically important metallorganic process was derived.

Article information

Article type
Paper
Submitted
05 Apr 2000
Accepted
19 Dec 2000
First published
14 Feb 2001

New J. Chem., 2001,25, 446-450

On the regioselectivity of nucleophilic additions to anisole-Cr(CO)3 and related complexes: a density functional study

A. Pfletschinger, W. Koch and H. Schmalz, New J. Chem., 2001, 25, 446 DOI: 10.1039/B002898N

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