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Information‐theoretical analysis for the S N 2 exchange reaction CH 3 Cl + F −
Author(s) -
MolinaEspíritu Moyocoyani,
Esquivel Rodolfo O.,
Angulo Juan Carlos,
Antolín Juan,
Iuga Cristina,
Dehesa Jesús S.
Publication year - 2013
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24510
Subject(s) - chemical bond , sn2 reaction , chemical reaction , chemistry , information theory , density functional theory , statistical physics , computational chemistry , chemical physics , physics , thermodynamics , stereochemistry , mathematics , organic chemistry , statistics
An information‐theoretical analysis of the S N 2 exchange reaction for CH 3 Cl + F − is performed in both position and momentum spaces by means of the following functionals of the one‐particle density: Shannon entropy ( S ), disequilibrium ( D ), and Fisher information ( I ). We have shown that the information‐theoretical characterization of the chemical course of the reaction is in complete agreement with its phenomenological behavior in the passage from reactants to products. These kinds of analyses permit to reveal all the concomitant physical processes involved in the reaction: charge transferring, bond breaking, electrostatic equalization, bond forming, and electrostatic repulsion. It is worth emphasizing that information theory concepts, such as localization, order, and uniformity, offers a unique advantage as a complementary reactivity theory to provide a full description of chemical reactions, revealing chemical aspects of reactions which are not present in the energy‐based interpretative approach. © 2013 Wiley Periodicals, Inc.