A Computational Study of Keto-Enol Equilibria of Catechol
In Gas and Aqueous Solution Phase
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 ener…
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Produktdetails
- ISBN: 978-3-8443-8966-1
- EAN: 9783844389661
- Produktnummer: 37803104
- Verlag: LAP Lambert Academic Publishing
- Sprache: Englisch
- Erscheinungsjahr: 2011
- Seitenangabe: 112 S.
- Masse: H22.0 cm x B15.0 cm x D0.7 cm 185 g
- Abbildungen: Paperback
- Gewicht: 185
Über den Autor
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.
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