DENSITY FUNCTIONAL THEORY AS A PRACTICAL TOOL FOR THE STUDY OF ELEMENTARY REACTION STEPS IN ORGANOMETALLIC CHEMISTRY

被引：87

作者：

ZIEGLER, T

机构：

[1] Department of Chemistry, University of Calgary, Calgary, Alberta

来源：

PURE AND APPLIED CHEMISTRY | 1991年 / 63卷 / 06期

关键词：

D O I：

10.1351/pac199163060873

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Approximate (A-DFT) Density Functional Theory is one out of a growing number of theoretical models by which one can study the dynamics and energetics of organometallic molecules. A-DFT calculations on a number of M-H,M-CH3 and M-CO bond dissociation energies are shown to be in good agreement with experiment. and geometries optimized by the same method are seen to compare favourably with observations. It is finally shown how the method can trace the reaction profiles of elementary reaction steps in organometallic processes.

引用

页码：873 / 878

页数：6

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