S. Schneider et al., NORMAL-MODES OF P-AMINOBENZONITRITE AND P-DIMETHYLAMINOBENZONITRILE -VIBRATIONAL-SPECTRA AND PM3 CALCULATIONS WITH A MODIFIED SCALING PROCEDURE, Journal of Raman spectroscopy, 28(5), 1997, pp. 305-314
In addition to IR spectra, polarized Raman spectra of p-aminobenzonitr
ile and p-dimethylarninobenzonitrile in acetonitrile solution were rec
orded with different excitation wavelengths, Normal mode coordinates w
ere calculated using a modified PM3 program package. Instead of only s
caling the calculated wavenumbers of the resulting normal modes, a sca
ling factor was introduced into the force field. Since the normal coor
dinate pictures of several modes change owing to different mixing of l
ocal modes, a modified assignment for several modes is proposed. (C) 1
997 by John Wiley & Sons, Ltd.