DFT study of alpha-alanine as a function of the medium polarity
Nenhuma Miniatura disponível
Data
2001-07-02
Autores
Nobrega, G. F.
Sambrano, JR
Souza, Aguinaldo Robinson de [UNESP]
Queralt, J. J.
Longo, Elson [UNESP]
Título da Revista
ISSN da Revista
Título de Volume
Editor
Elsevier B.V.
Resumo
The zwitterionic (Z) form, neutral (N) form and transition structure (TS) connecting N to Z, have been studied at the B3LYP/6-31++G** level of calculation by using the SCRF methodology. The intramolecular proton transfer from oxygen to nitrogen atoms of alpha -alanine and vibrational spectrum were analyzed in the different environments employed: acetonitrile, ethanol, carbon tetrachloride and gas phase. The Z species is a stationary point in acetonitrile and ethanol, but not in carbon tetrachloride and gas phase media. The geometry of N, Z and TS was similar in acetonitrile and ethanol. The vibrational spectrum of Z was similar in the two solvents studied. (C) 2001 Elsevier B.V. B.V. All lights reserved.
Descrição
Palavras-chave
ab initio calculations, alanine, solvent effects, vibrational spectrum
Como citar
Journal of Molecular Structure-theochem. Amsterdam: Elsevier B.V., v. 544, p. 151-157, 2001.