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Taschenbuch. Condizione: Neu. A Computational Study of Keto-Enol Equilibria of Catechol | In Gas and Aqueous Solution Phase | Yuhe Wang | Taschenbuch | 112 S. | Englisch | 2011 | LAP LAMBERT Academic Publishing | EAN 9783844389661 | Verantwortliche Person für die EU: BoD - Books on Demand, In de Tarpen 42, 22848 Norderstedt, info[at]bod[dot]de | Anbieter: preigu.

Paperback. Condizione: Like New. LIKE NEW. SHIPS FROM MULTIPLE LOCATIONS. book.

Soft cover. Condizione: New. Language:Chinese.Author:Wang Yuhe.Binding:Soft Cover.Publisher:People's Music Publishing House.

Taschenbuch. Condizione: Neu. This item is printed on demand - it takes 3-4 days longer - Neuware -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. 112 pp. Englisch.

Condizione: New. Dieser Artikel ist ein Print on Demand Artikel und wird nach Ihrer Bestellung fuer Sie gedruckt. Autor/Autorin: Wang YuheYuhe 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 C.

Taschenbuch. Condizione: Neu. This item is printed on demand - Print on Demand Titel. Neuware -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.VDM Verlag, Dudweiler Landstraße 99, 66123 Saarbrücken 112 pp. Englisch.

Taschenbuch. Condizione: Neu. nach der Bestellung gedruckt Neuware - Printed after ordering - 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.