Revealing noncovalent interactions in quantum crystallography: Taurine revisited

被引：22

作者：

Yang, Jack ^{[1
]}

Waller, Mark P. ^{[1
]}

机构：

[1] Univ Munster, Inst Organ Chem, D-48149 Munster, Germany

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2013年 / 34卷 / 06期

关键词：

quantum crystallography; supramolecular interactions; noncovalent; charge density; THEORETICAL CHARGE-DENSITY; INTERACTION REGIONS; FUNCTIONAL THEORY; 2-METHYL-4-NITROANILINE; MOLECULES;

D O I：

10.1002/jcc.23155

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The charge density distribution in taurine (2-aminoethane-sulfonic acid) is further studied with the molecular orbital occupation number refinement scheme. The recently proposed NCIPLOT scheme (Johnson et al., J. Am. Chem. Soc. 2010, 132, 6498) is applied to visualize the noncovalent interactions from experimentally refined charge densities. Herein, we demonstrate the evolution of the reduced density gradient isosurface during the charge density refinement process. (c) 2012 Wiley Periodicals, Inc.

引用

页码：466 / 470

页数：5

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