Title
Alternative Kullback−Leibler information entropy for enantiomers
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Washington, D.C. ,
Subject
Physics
Chemistry
Source (journal)
The journal of physical chemistry : A : molecules, spectroscopy, kinetics, environment and general theory. - Washington, D.C., 1997, currens
Volume/pages
114(2010) :1 , p. 640-645
ISSN
1089-5639
1520-5215
ISI
000273268900075
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
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.
E-info
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