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Title
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DFT study of hyperconjugation effects on the charge distribution in pyrogallol
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Author
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Abstract
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| 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. |
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Language
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English
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Source (journal)
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Theochem: applications of theoretical chemistry to organic, inorganic and biological problems. - Amsterdam, 1981 - 2010
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Publication
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Amsterdam
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2003
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ISSN
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0166-1280
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DOI
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10.1016/J.THEOCHEM.2003.08.138
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Volume/pages
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663
:1-3
(2003)
, p. 59-71
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ISI
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000186954200009
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Full text (Publisher's DOI)
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Full text (publisher's version - intranet only)
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