Molecular Quantum Similarity and Chirality: Enantiomers with Two Asymmetric Centra

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• 作者：Sara Janssens ; Christian Van Alsenoy ; Paul Geerlings
• 刊名：Journal of Physical Chemistry A
• 出版年：2007
• 出版时间：April 26, 2007
• 年：2007
• 卷：111
• 期：16
• 页码：3143 - 3151
• 全文大小：166K
• 年卷期：v.111,no.16(April 26, 2007)
• ISSN：1520-5215

文摘

Molecular quantum similarity is evaluated for enantiomers possessing two asymmetric carbon atoms, namelyhalogen substituted ethanes. This study is an extension of previous work performed on molecules with asingle asymmetric carbon atom and molecules possessing a chiral axis. Global similarity and its local counterpartbased on the Hirshfeld partitioning are evaluated. By these means we quantify the dissimilarity of enantiomersand illustrate Mezey's holographic electron density theorem in chiral systems. Furthermore, the relation betweenthe optical activity and the dissimilarity is studied. Special attention is drawn to the meso compounds, sincethese isomers enable us to examine local chirality in an achiral system.