A CoMFA Model of Steric and Electronic Effects of Phosphorus Ligands
作者:
Wayne E. Steinmetz,
期刊:
Quantitative Structure‐Activity Relationships
(WILEY Available online 1996)
卷期:
Volume 15,
issue 1
页码: 1-6
ISSN:0931-8771
年代: 1996
DOI:10.1002/qsar.19960150102
出版商: WILEY‐VCH Verlag
关键词: CoMFA;cone angle;electrostatic effect;phosphorus ligand;steric effect
数据来源: WILEY
摘要:
AbstractThe method of comparative molecular field analysis (CoMFA) has been applied to a series of 6 reactions involving a transition‐metal center and a series of substituted phosphine ligands. A CoMFA analysis of parameters used in classical QSAR including the Tolman cone angle and Brown's steric parameter ERhas also been performed. Provided that the dataset of compounds is carefully chosen and is sufficiently large, CoMFA can be used in place of traditional QSAR methods which have employed Tolman cone angles and carbon‐13 chemical shifts as parameters. The CoMFA results show that steric and electronic factors have comparable weight in determining chemical reactivity in the types of reactions conside
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