Abstract
Raman spectroscopy and the self-consistent reaction field (SCRF) theory were used to study structural and vibrational features of the amino acid L-asparagine in H2O and D2O solutions. Ab initio methodology at the RHF/6–31+G* level were used to evaluate the minimum energy structure, quadratic force field, vibrational wavenumbers and infrared intensities of this molecule in a polar medium. Raman spectra from aqueous solutions of asparagine and its ND3+ and ND2 deuterated isotopomers were recorded and a general assignment of the measured bands was proposed on the basis of the isotopic shifts. The results were successfully supported by a scaled 6–31+G*/SCRF quantum-mechanical force field. © 1997 John Wiley & Sons, Ltd.
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