Premium
Normal Modes of p ‐Aminobenzonitrile and p >‐Dimethylaminobenzonitrile. Vibrational Spectra and PM3 Calculations with a Modified Scaling Procedure
Author(s) -
Schneider S.,
Freunscht P.,
Brehm G.
Publication year - 1997
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/(sici)1097-4555(199705)28:5<305::aid-jrs97>3.0.co;2-j
Subject(s) - scaling , normal mode , chemistry , raman spectroscopy , normal coordinates , spectral line , wavenumber , excitation , molecular physics , acetonitrile , wavelength , force field (fiction) , molecular vibration , excitation wavelength , computational chemistry , analytical chemistry (journal) , molecule , vibration , geometry , optics , physics , quantum mechanics , organic chemistry , mathematics
In addition to IR spectra, polarized Raman spectra of p ‐aminobenzonitrile and p ‐dimethylaminobenzonitrile in acetonitrile solution were recorded with different excitation wavelengths. Normal mode coordinates were calculated using a modified PM3 program package. Instead of only scaling the calculated wavenumbers of the resulting normal modes, a scaling factor was introduced into the force field. Since the normal coordinate pictures of several modes change owing to different mixing of local modes, a modified assignment for several modes is proposed. © 1997 by John Wiley & Sons, Ltd.