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Experimental and theoretical vibrational studies of the amino acid l-asparagine in solution

✍ Scribed by J. T. López Navarrete; J. Casado; V. Hernández; F. J. Ramírez

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
340 KB
Volume
28
Category
Article
ISSN
0377-0486

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✦ Synopsis

Raman spectroscopy and the self-consistent reaction Ðeld (SCRF) theory were used to study structural and vibrational features of the amino acid L-asparagine in and solutions. Ab initio methodology at the RHF/6-H 2 O D 2 O 31 + G* level were used to evaluate the minimum energy structure, quadratic force Ðeld, vibrational wavenumbers and infrared intensities of this molecule in a polar medium. Raman spectra from aqueous solutions of asparagine and its and deuterated isotopomers were recorded and a general assignment of the measured bands ND 3 ' ND 2 was proposed on the basis of the isotopic shifts. The results were successfully supported by a scaled 6-31 + G*/SCRF quantum-mechanical force Ðeld.

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