Title
DFT study of hyperconjugation effects on the charge distribution in pyrogallolDFT study of hyperconjugation effects on the charge distribution in pyrogallol
Author
Faculty/Department
Faculty of Pharmaceutical, Biomedical and Veterinary Sciences. Pharmacy
Research group
Department of Pharmaceutical Sciences
Publication type
article
Publication
Amsterdam,
Subject
Chemistry
Source (journal)
Theochem: applications of theoretical chemistry to organic, inorganic and biological problems. - Amsterdam, 1981 - 2010
Volume/pages
663(2003):1-3, p. 59-71
ISSN
0166-1280
ISI
000186954200009
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The Kohn-Sham LCGTO-DFT program deMon-KS is used to investigate the conformational behavior of pyrogallol. Three characteristic structures have been found on the potential energy surface of the compound: the Anti form, in which the hydrogen points away from the hydroxyl groups, and the two Syn forms (the hydrogen points towards the hydroxyl groups). A DFT-based theoretical analysis of hyperconjugation and orbital delocalization effects is performed. The main focus of the study is on the subtle mutual influence of hyperconjugation and hydrogen bonding in these compounds. (C) 2003 Elsevier B.V. All rights reserved.
E-info
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