Title
Molecular quantum similarity and chirality: enantiomers with two asymmetric centra Molecular quantum similarity and chirality: enantiomers with two asymmetric centra
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Washington, D.C. ,
Subject
Chemistry
Source (journal)
The journal of physical chemistry : A : molecules, spectroscopy, kinetics, environment and general theory. - Washington, D.C., 1997, currens
Volume/pages
111(2007) :16 , p. 3143-3151
ISSN
1089-5639
1520-5215
ISI
000245797400019
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Molecular quantum similarity is evaluated for enantiomers possessing two asymmetric carbon atoms, namely halogen substituted ethanes. This study is an extension of previous work performed on molecules with a single asymmetric carbon atom and molecules possessing a chiral axis. Global similarity and its local counterpart based on the Hirshfeld partitioning are evaluated. By these means we quantify the dissimilarity of enantiomers and illustrate Mezey's holographic electron density theorem in chiral systems. Furthermore, the relation between the optical activity and the dissimilarity is studied. Special attention is drawn to the meso compounds, since these isomers enable us to examine local chirality in an achiral system.
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