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Title of Journal: Theor Chem Acc

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Abbravation: Theoretical Chemistry Accounts

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Springer-Verlag

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10.1002/chin.198916282

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1432-2234

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Phenomenological description of the transition sta

Authors: Rodolfo O Esquivel Nelson FloresGallegos Cristina Iuga Edmundo M Carrera Juan Carlos Angulo Juan Antolín
Publish Date: 2009/09/29
Volume: 124, Issue: 5-6, Pages: 445-
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Abstract

Theoreticinformation measures of the Shannon type are employed to describe the course of the simplest hydrogen abstraction and the identity SN2 exchange chemical reactions For these elementary chemical processes the transition state is detected and the bond breaking/forming regions are revealed A plausibility argument of the former is provided and verified numerically It is shown that the information entropy profiles posses much more chemically meaningful structure than the profile of the total energy for these chemical reactions Our results support the concept of a continuum of transient of Zewail and Polanyi for the transition state rather than a single state which is also in agreement with reaction force analyses This is performed by following the intrinsic reaction coordinate IRC path calculated at the MP2 level of theory from which Shannon entropies in position and momentum spaces at the QCISDT/6311++G3df2p level are determined Several selected descriptors of the density are utilized to support the observations such as the molecular electrostatic potential the hardness the dipole moment along with geometrical parametersWe wish to thank José María PérezJordá and Miroslav Kohout for kindly providing with their numerical codes ROE wishes to thank Juan Carlos Angulo and Jesús SánchezDehesa for their kind hospitality during his sabbatical stay on the Departamento de Física Atómica Molecular y Nuclear at the Universidad de Granada Spain We acknowledge financial support through Mexican grants 08226 CONACyT PIFI 33 PROMEPSEP and Spanish grants MICINN projects FIS200802380 FIS200506237 JA FQM1735 P05FQM00481 and P06FQM2445 of Junta de Andalucía JCA JA and ROE belong to the Andalusian research group FQM0207 EC wishes to thank CONACyT México for a PhD fellowship Allocation of supercomputing time from the Laboratorio de Supercómputo y Visualización at UAM and to the Sección de Supercomputacion at CSIRCUniversidad de Granada is gratefully acknowledged We also wish to thank the referee whose suggestions have helped to enrich the paper

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