Rehybridization as a general mechanism for maximizing chemical and supramolecular bonding and a driving force for chemical reactions | Zendy

Alabugin Igor V. | Zendy; Manoharan Mariappan | Zendy

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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

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