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Atoms in molecules interpretation of the anomeric effect in the O--C--O unit.
MedLine Citation:
PMID:  17330885     Owner:  NLM     Status:  PubMed-not-MEDLINE    
Abstract/OtherAbstract:
The conformational preferences of two model compounds for the O--CH2--O anomeric unit: methanediol and dimethoxymethane analyzed within the framework of the QTAIM theory provide a new interpretation of the anomeric effect. The characteristic stabilization of the gauche conformers of these compounds is accompanied by a progressive reduction of the electron population of the hydrogens of the central methylene as the number of their gauche interactions to lone pairs rises. The electron population removed from these atoms during the conformational change is gained in the gauche conformers by atoms of larger atomic number, which results in a more negative molecular energy. Also, the variations displayed by atomic populations and the QTAIM delocalization indexes are not keeping in line with the hyperconjugative model of the anomeric effect.
Authors:
Antonio Vila; Ricardo A Mosquera
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  Journal of computational chemistry     Volume:  28     ISSN:  0192-8651     ISO Abbreviation:  J Comput Chem     Publication Date:  2007 Jul 
Date Detail:
Created Date:  2007-05-02     Completed Date:  2007-06-25     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  9878362     Medline TA:  J Comput Chem     Country:  United States    
Other Details:
Languages:  eng     Pagination:  1516-30     Citation Subset:  -    
Copyright Information:
Copyright (c) 2007 Wiley Periodicals, Inc.
Affiliation:
Departamento de Química Física, Universidade de Vigo, Facultade de Química, 36310-Vigo, Galicia, Spain.
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