Abstract
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 α-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.
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