Abstract
The Self-Consistent Reaction Field (SCRF) theory has been used to study structural and vibrational features of the amino acid glutamine in aqueous solution. Ab initio methodology at the RHF/6–31 + G∗ level was used to evaluate minimal energy structures and vibrational frequencies of this molecule in both the gas phase and in solution. IR and Raman spectroscopy have been used to evaluate the theoretical results and to assign the observed bands.
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