Regioselectivity of nucleophilic attack on [Pd(allyl)(phosphine)(imine)]complexes: A theoretical study

被引：61

作者：

Ward, TR

机构：

[1] Chemistry Department, University of Berne, CH 3012 Berne

来源：

ORGANOMETALLICS | 1996年 / 15卷 / 12期

关键词：

D O I：

10.1021/om960158l

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Extended Huckel calculations help rationalize the observed regioselectivity of allylic alkylations catalyzed by Pd complexes containing either C-2-symmetric or electronically asymmetric bidentate chiral ligands. Mixing of the empty high-lying pi* into the LUMO, made up most Ey of the antibonding combination between the d(x2-y2) and the allyl nonbonding fragment orbitals, increases the electrophilicity of the carbon with the longest Pd-C bond as its weight in the LUMO increases.

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页码：2836 / 2838

页数：3

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