Analyzing Kullback-Leibler information profiles: an indication of their chemical relevance

Borgoo, A; Jaque, P; Toro-Labbe, A; Van Alsenoy, C; Geerlings P.

Abstract

The Kullback-Leibler 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 Hirshfeld's 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. © the Owner Societies.

Más información

Título según WOS: Analyzing Kullback-Leibler information profiles: an indication of their chemical relevance
Título según SCOPUS: Analyzing Kullback-Leibler information profiles: An indication of their chemical relevance
Título de la Revista: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volumen: 11
Número: 3
Editorial: ROYAL SOC CHEMISTRY
Fecha de publicación: 2009
Página de inicio: 476
Página final: 482
Idioma: English
URL: http://xlink.rsc.org/?DOI=b814533d
DOI:

10.1039/b814533d

Notas: ISI, SCOPUS