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

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.