FORCE-FIELD AND NORMAL-COORDINATE CALCULATIONS OF THE AMINO-ACID L-ASPARAGINE

Citation
J. Casado et al., FORCE-FIELD AND NORMAL-COORDINATE CALCULATIONS OF THE AMINO-ACID L-ASPARAGINE, SPECT ACT A, 51(13), 1995, pp. 2347-2356
Citations number
18
Categorie Soggetti
Spectroscopy
ISSN journal
13861425
Volume
51
Issue
13
Year of publication
1995
Pages
2347 - 2356
Database
ISI
SICI code
1386-1425(1995)51:13<2347:FANCOT>2.0.ZU;2-U
Abstract
The MNDO-scaled general harmonic force field of asparagine has been ob tained in the space of a set of non-redundant local-symmetry internal coordinates. A set of scaling factors has been transferred from simila r amino acids. Theoretical vibrational frequencies for its fundamental s are successfully compared with the observed values. The frequencies for asparagine-ND2, ND3+ are also calculated and compared with experim ents. The descriptions of normal modes are followed by means of the po tential energy distribution. The agreement with previous assignments p roposed for most of the observed bands is satisfactory.