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Solvation of fluoro-acetonitrile in water by 2D-IR spectroscopy: A combined experimental-computational study.
Cazade, Pierre-André; Tran, Halina; Bereau, Tristan; Das, Akshaya K; Kläsi, Felix; Hamm, Peter; Meuwly, Markus.
Afiliación
  • Cazade PA; Department of Chemistry, University of Basel, Klingelbergstrasse 80, 4056 Basel, Switzerland.
  • Tran H; Department of Chemistry, University of Zurich, Winterthurerstr. 190, 8057 Zurich, Switzerland.
  • Bereau T; Max-Planck-Institut für Polymerforschung, Ackermannweg 10, 55128 Mainz, Germany.
  • Das AK; Department of Chemistry, University of Basel, Klingelbergstrasse 80, 4056 Basel, Switzerland.
  • Kläsi F; Department of Chemistry, University of Zurich, Winterthurerstr. 190, 8057 Zurich, Switzerland.
  • Hamm P; Department of Chemistry, University of Zurich, Winterthurerstr. 190, 8057 Zurich, Switzerland.
  • Meuwly M; Department of Chemistry, University of Basel, Klingelbergstrasse 80, 4056 Basel, Switzerland.
J Chem Phys ; 142(21): 212415, 2015 Jun 07.
Article en En | MEDLINE | ID: mdl-26049435
The solvent dynamics around fluorinated acetonitrile is characterized by 2-dimensional infrared spectroscopy and atomistic simulations. The lineshape of the linear infrared spectrum is better captured by semiempirical (density functional tight binding) mixed quantum mechanical/molecular mechanics simulations, whereas force field simulations with multipolar interactions yield lineshapes that are significantly too narrow. For the solvent dynamics, a relatively slow time scale of 2 ps is found from the experiments and supported by the mixed quantum mechanical/molecular mechanics simulations. With multipolar force fields fitted to the available thermodynamical data, the time scale is considerably faster--on the 0.5 ps time scale. The simulations provide evidence for a well established CF-HOH hydrogen bond (population of 25%) which is found from the radial distribution function g(r) from both, force field and quantum mechanics/molecular mechanics simulations.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Acetonitrilos / Teoría Cuántica / Agua / Simulación de Dinámica Molecular Idioma: En Revista: J Chem Phys Año: 2015 Tipo del documento: Article País de afiliación: Suiza Pais de publicación: Estados Unidos
Texto completo
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Acetonitrilos / Teoría Cuántica / Agua / Simulación de Dinámica Molecular Idioma: En Revista: J Chem Phys Año: 2015 Tipo del documento: Article País de afiliación: Suiza Pais de publicación: Estados Unidos