THEORETICAL-STUDIES OF ORGANOMETALLIC PROCESSES - SCIENTIFIC VISUALIZATION

被引：3

作者：

RAPPE, AK

CASTONGUAY, LA

机构：

[1] Department of Chemistry, Colorado State University, Fort Collins

来源：

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

关键词：

D O I：

10.1351/pac199163060867

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The results of ab initio electronic structure calculations, molecular mechanics and dynamics calculations, and literature single crystal X-ray diffraction structural studies are presented to validate the theoretical methodology used and to help elucidate the mechanisms of reactions at organotransition metal centers. We find steric interactions to be an important contribution to reactions at scandium cyclopentadienyl complexes. We find dynamics to be important in understanding an osmium complex and pi-stacking to be important in determining the regioselectivity of Pt(II) asymmetric hydroformylation catalysts.

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页码：867 / 872

页数：6

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