MODELING ELECTROSTATIC POTENTIAL FROM EXPERIMENTALLY DETERMINED CHARGE-DENSITIES .1. SPHERICAL-ATOM APPROXIMATION

被引:32
作者
GHERMANI, NE [1 ]
BOUHMAIDA, N [1 ]
LECOMTE, C [1 ]
机构
[1] UNIV NANCY 1,FAC SCI,CNRS,URA 809,MINERAL CRISTALLOG & PHYS INFRAROUGE LAB,BP 239,F-54506 VANDOEUVRE NANCY,FRANCE
来源
ACTA CRYSTALLOGRAPHICA SECTION A | 1993年 / 49卷
关键词
D O I
10.1107/S0108767393003538
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Observations of the experimental electrostatic potential obtained from X-X spherical electron density can be used to derive point charges centred on the atoms. This is applied to a pseudopeptide, N-acetyl-alpha,beta-dehydrophenylalanine methylamide. The experimentally determined charges are consistent whatever the sampling points and 'follow' the atomic site when the conformation of the molecule changes. However, introduction of multipolar moments is necessary as soon as the aspherical part of the electron density is added.
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页码:781 / 789
页数:9
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