Title
Analyzing Kullback-Leibler information profiles: an indication of their chemical relevance
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Cambridge ,
Subject
Physics
Chemistry
Source (journal)
Physical chemistry, chemical physics / Royal Society of Chemistry [London] - Cambridge, 1999, currens
Volume/pages
11(2009) :3 , p. 476-482
ISSN
1463-9076
1463-9084
ISI
000262007000004
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The KullbackLeibler information deficiency is evaluated along molecular internal rotational or vibrational coordinates and along the intrinsic reaction coordinate for several reactions (intra- and intermolecular proton transfer and SN2 reaction). For the first time an in depth analysis of the information deficiency along the reaction path is reported. The results are consistent with the Hammond postulate, indicating that the information profiles contain relevant chemical information. A local version of the information deficiency is defined by considering Hirshfelds partitioning of atoms in molecules. The analysis of the local information profiles permits the identification of the atoms taking part in the electron reorganization processes.
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