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Rehybridization as a general mechanism for maximizing chemical and supramolecular bonding and a driving force for chemical reactions
Author(s) -
Alabugin Igor V.,
Manoharan Mariappan
Publication year - 2006
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20524
Subject(s) - generality , supramolecular chemistry , chemistry , computation , substituent , hydrogen bond , computational chemistry , mechanism (biology) , chemical reaction , reaction mechanism , chemical bond , chemical physics , stereochemistry , molecule , organic chemistry , computer science , physics , quantum mechanics , catalysis , psychology , algorithm , psychotherapist
Dynamic variations in hybridization patterns (rehybridization) were analyzed at B3LYP/6–31G** and MP2/6–31+G* levels. Computations clearly illustrate the generality of rehybridization in a variety of chemical phenomena, which involve structural reorganization in hydrogen‐bonded complexes, nonhyperconjugative stereoelectronic effects in saturated heterocycles, Mills‐Nixon effect, and contrasting substituent effects in cycloaromatization reactions. © 2006 Wiley Periodicals, Inc. J Comput Chem 28: 373–390, 2007