Aminoacid zwitterions in solution : Geometric, energetic, and vibrational analysis using density functional theory-continuum model calculations
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Aminoacid zwitterions in solution : Geometric, energetic, and vibrational analysis using density functional theory-continuum model calculations

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Aminoacid zwitterions in solution : Geometric, energetic, and vibrational analysis using density functional theory-continuum model calculations

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dc.contributor.author Tortonda Garcia, Francisco Rafael
dc.contributor.author Pascual-Ahuir Giner, Juan Luis
dc.contributor.author Silla Santos, Estanislao
dc.contributor.author Tuñón, Iñaki
dc.contributor.author Ramírez, Francisco J.
dc.date.accessioned 2010-07-28T11:41:30Z
dc.date.available 2010-07-28T11:41:30Z
dc.date.issued 1998
dc.identifier.uri http://hdl.handle.net/10550/16693
dc.language.iso en en
dc.relation http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000109000002000592000001&idtype=cvips&prog=normal&doi=10.1063/1.476596 en
dc.source TORTONDA, Francisco R. ; PASCUAL AHUIR, Juan Luis ; SILLA, Estanislao ; Tuñón García de Vicuña, Ignacio ; RAMÍREZ, Francisco J. Aminoacid zwitterions in solution: Geometric, energetic, and vibrational analysis using density functional theory-continuum model calculations. En: Journal of Chemical Physics, 1998, vol. 109, no. 2 en
dc.subject Organic compounds ; Vibrational states ; Density functional theory ; Solvent effects en
dc.title Aminoacid zwitterions in solution : Geometric, energetic, and vibrational analysis using density functional theory-continuum model calculations en
dc.type info:eu-repo/semantics/article en
dc.type info:eu-repo/semantics/publishedVersion en
dc.subject.unesco UNESCO::FÍSICA::Química física en
dc.identifier.doi 10.1063/1.476596 en
dc.description.abstractenglish Glycine and alanine aminoacids chemistry in solution is explored using a hybrid three parameters density functional (B3PW91) together with a continuum model. Geometries, energies, and vibrational spectra of glycine and alanine zwitterions are studied at the B3PW91/6-31+G∗∗ level and the results compared with those obtained at the HF and MP2/6-31+G∗∗ levels. Solvents effects are incorporated by means of an ellipsoidal cavity model with a multipolar expansion (up to sixth order) of the solute’s electrostatic potential. Our results confirm the validity of the B3PW91 functional for studying aminoacid chemistry in solution. Taking into account the more favorable scaling behavior of density functional techniques with respect to correlated ab initio methods these studies could be extended to larger systems. en
dc.description.private silla@uv.es ; tunon@uv.es en

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