6533b870fe1ef96bd12cf340
RESEARCH PRODUCT
Aminoacid zwitterions in solution : Geometric, energetic, and vibrational analysis using density functional theory-continuum model calculations
Estanislao SillaJuan-luis Pascual-ahuirFrancisco J. RamírezIñaki TuñónFrancisco R. Tortondasubject
AlanineSixth orderChemistryContinuum (design consultancy)Ab initioGeneral Physics and AstronomyThermodynamicsUNESCO::FÍSICA::Química físicaComputational chemistryOrganic compoundsSolvent effectsOrganic compounds ; Vibrational states ; Density functional theory ; Solvent effectsDensity functional theoryDensity functional theoryVibrational statesPhysical and Theoretical Chemistry:FÍSICA::Química física [UNESCO]ScalingVibrational spectradescription
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. silla@uv.es ; tunon@uv.es
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1998-07-08 |