Publication
Title
Alternative Kullback−Leibler information entropy for enantiomers
Author
Abstract
In our series of studies on quantifying chirality, a new chirality measure is proposed in this work based on the Kullback−Leibler information entropy. The index computes the extra information that the shape function of one enantiomer carries over a normalized shape function of the racemate, while in our previous studies the shape functions of the R and S enantiomers were used considering one as reference for the other. Besides being mathematically more elegant (symmetric, positive definite, zero in the case of a nonchiral system), this new index bears a more direct relation with chirality oriented experimental measurements such as circular dichroism (CD) and optical rotation measurements, where the racemate is frequently used as a reference. The five chiral halomethanes holding one asymmetric carbon atom and H, F, Cl, Br, and I as substituents have been analyzed. A comparison with our calculated optical rotation and with Avnirs Continuous Chirality Measure (CCM) is computed. The results show that with this index the emphasis lies on the differences between the noncoinciding substituents.
Language
English
Source (journal)
The journal of physical chemistry : A : molecules, spectroscopy, kinetics, environment and general theory. - Washington, D.C., 1997, currens
Publication
Washington, D.C. : 2010
ISSN
1089-5639 [print]
1520-5215 [online]
Volume/pages
114:1(2010), p. 640-645
ISI
000273268900075
Full text (Publishers DOI)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 15.02.2010
Last edited 20.05.2017
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