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A Computational Study of Keto-Enol Equilibria of Catechol: In Gas and Aqueous Solution Phase - Couverture souple

Wang, Yuhe

 
9783844389661: A Computational Study of Keto-Enol Equilibria of Catechol: In Gas and Aqueous Solution Phase
Couverture souple
ISBN 10 : 3844389660 ISBN 13 : 9783844389661
Editeur : LAP LAMBERT Academic Publishing, 2011

Synopsis

Keto-enol equilibria in catechol have been studied using ab initio methods and first principle density functional theory. Six structural isomers of CHO were fully optimized in gas phase at HF and B3LYP levels of theory in combination with the 6-311++G** basis set. Self-Consistent Reaction Field Polarizable Continuum Model (SCRF-PCM) was used to investigate the effect of an aqueous solvent on the extent of tautomerisation at the two above mentioned model chemistries. In addition, gas phase electronic and Gibbs free energies for the six molecules were computed using the CBS-QB3 method, and the G3 approach to obtain highly accurate relative energies. It was found that the two dienol isomers are always lower in energy than the other species, and predominate. Resonance stabilization arising from aromaticity in these six-member cyclic systems is posited, and is understood on the basis of Hückel’s theory.

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Présentation de l'éditeur

Keto-enol equilibria in catechol have been studied using ab initio methods and first principle density functional theory. Six structural isomers of CHO were fully optimized in gas phase at HF and B3LYP levels of theory in combination with the 6-311++G** basis set. Self-Consistent Reaction Field Polarizable Continuum Model (SCRF-PCM) was used to investigate the effect of an aqueous solvent on the extent of tautomerisation at the two above mentioned model chemistries. In addition, gas phase electronic and Gibbs free energies for the six molecules were computed using the CBS-QB3 method, and the G3 approach to obtain highly accurate relative energies. It was found that the two dienol isomers are always lower in energy than the other species, and predominate. Resonance stabilization arising from aromaticity in these six-member cyclic systems is posited, and is understood on the basis of Hückel’s theory.

Biographie de l'auteur

Yuhe Wang, born in Shandong, China, is currently a Ph.D. candidate in Petroleum Engineering at Texas A&M University, USA. He has a M.S. in Chemistry from Wake Forest University, USA in 2009 and holds a bachelor degree from Central South University, China.

Les informations fournies dans la section « A propos du livre » peuvent faire référence à une autre édition de ce titre.

Éditeur
LAP LAMBERT Academic Publishing
Date d'édition
2011
Langue
anglais
ISBN 10 
3844389660
ISBN 13 
9783844389661
Reliure
Broché
Nombre de pages
112
Coordonnées du fabricant
non disponible
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