Please use this identifier to cite or link to this item:
- DFT study of alpha-alanine as a function of the medium polarity
- Univ Jaume 1
- Universidade Estadual Paulista (UNESP)
- Universidade Federal de São Carlos (UFSCar)
- 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.
- Journal of Molecular Structure-theochem. Amsterdam: Elsevier B.V., v. 544, p. 151-157, 2001.
- Elsevier B.V.
- ab initio calculations
- solvent effects
- vibrational spectrum
- Acesso restrito
There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.