A simple approach to nonspherical electron densities by using invarioms

被引：187

作者：

Dittrich, B

Koritsánszky, T

Luger, P

机构：

[1] Free Univ Berlin, Inst Chem Kristallog, D-14195 Berlin, Germany

[2] Middle Tennessee State Univ, Dept Chem, Murfreesboro, TN 37132 USA

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2004年 / 43卷 / 20期

关键词：

electron density; structure elucidation; theoretical chemistry; X-ray structure analysis;

D O I：

10.1002/anie.200353596

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The transfer of multipole parameters from theoretically calculated pseudoatoms (invarioms) allows the derivation of nonspherical electron densities and related properties even from low-resolution X-ray data, the electrostatic potential of tri(L-valine) is obtained in this way (see picture).

引用

页码：2718 / 2721

页数：4

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