SOLVENT EFFECTS ON THE STRUCTURE AND SPECTRA OF GLUTAMINE STUDIED BY THE SCRF THEORY

The Self-Consistent Reaction Field (SCRF) theory has been used to stud y structural and vibrational features of the amino acid glutamine in a queous solution. Ab initio methodology at the RHF/6-31+G level was us ed to evaluate minimal energy structures and vibrational frequencies o f this molecule in both the gas phase and in solution. IR and Raman sp ectroscopy have been used to evaluate the theoretical results and to a ssign the observed bands. (C) 1997 Elsevier Science B.V.