2011, ISBN: 9783844389661

[ED: Taschenbuch / Paperback], [PU: LAP Lambert Academic Publishing], Keto-enol equilibria in catechol have been studied using ab initio methods and first principle density functional the… Mehr…

[ED: Taschenbuch / Paperback], [PU: LAP Lambert Academic Publishing], 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., DE, [SC: 0.00], Neuware, gewerbliches Angebot, H: 220mm, 112, Selbstabholung und Barzahlung, PayPal, Offene Rechnung, Banküberweisung, Internationaler Versand<

ISBN: 9783844389661

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 a… Mehr…

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. In Gas and Aqueous Solution Phase Buch (fremdspr.) Bücher>Fremdsprachige Bücher>Englische Bücher, LAP LAMBERT Academic Publishing<

ISBN: 9783844389661

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 a… Mehr…

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. Bücher, Hörbücher & Kalender / Bücher / Sachbuch / Naturwissenschaften / Chemie / Theoretische Chemie<

2011, ISBN: 3844389660

Buch, gebundene Ausgabe, 112 S., Beilagen: Paperback, Erschienen: 2011 In Gas and Aqueous Solution Phase, LAP Lambert Acad. Publ.

2011, ISBN: 3844389660

Kartoniert / Broschiert, mit Schutzumschlag 11, [PU:LAP LAMBERT Academic Publishing]