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Similarity and chirality: Quantum chemical study of dissimilarity of enantiomers

被引：44
作者：
Boon, G
Van Alsenoy, C
De Proft, F
Bultinck, P
Geerlings, P
机构：
[1] Free Univ Brussels, Fac Wetenschappen, Eenheid Algemene Chem, B-1050 Brussels, Belgium
[2] Univ Instelling Antwerp, Dept Chem, B-2610 Antwerp, Belgium
[3] Univ Ghent, Dept Inorgan & Phys Chem, B-9000 Ghent, Belgium
来源：
JOURNAL OF PHYSICAL CHEMISTRY A | 2003年 / 107卷 / 50期
关键词：
D O I：
10.1021/jp035930u
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：
In the analysis of molecular similarity and chirality of enantiomers performed in this paper, we introduce a new local similarity index based on the Hirshfeld partitioning. In the framework of conceptual density functional theory and considering the enantiomers of the halomethane CHFClBr and of the amino acids alanine and leucine, this index is used to investigate the dissimilarity of chiral molecules. Furthermore, we illustrate Mezey's holographic electron density theorem.
引用
收藏
页码：11120 / 11127
页数：8
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