Publication
Title
DFT study of hyperconjugation effects on the charge distribution in pyrogallol
Author
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.
Language
English
Source (journal)
Theochem: applications of theoretical chemistry to organic, inorganic and biological problems. - Amsterdam, 1981 - 2010
Publication
Amsterdam : 2003
ISSN
0166-1280
Volume/pages
663:1-3(2003), p. 59-71
ISI
000186954200009
Full text (Publishers DOI)
Full text (publishers version - intranet only)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 03.01.2013
Last edited 26.04.2017
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