CALCULATION OF SUBSTITUENT ELECTRIC-FIELDS

被引：0
作者：
HERR, T
FERRARO, MB
CONTRERAS, RH
机构：
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1992年 / 86卷
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D O I：
暂无
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
A method for calculating the intramolecular electric field produced by a substituent group is presented. The electric field produced by a substituent at a chosen point is evaluated by the contribution to that field of a molecular fragment, which is defined through a localization procedure. This electric field is also evaluated using a numerical method. The calculations are done at the INDO level.
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页码：261 / 270
页数：10
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