✦ LIBER ✦

Normal Modes of p-Aminobenzonitrile and p>-Dimethylaminobenzonitrile. Vibrational Spectra and PM3 Calculations with a Modified Scaling Procedure

✍ Scribed by S. Schneider; P. Freunscht; G. Brehm

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 531 KB
Volume: 28
Category: Article
ISSN: 0377-0486
DOI: 10.1002/(sici)1097-4555(199705)28:5<305::aid-jrs97>3.0.co;2-j

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✦ Synopsis

In addition to IR spectra, polarized Raman spectra of p-aminobenzonitrile and p-dimethylaminobenzonitrile in acetonitrile solution were recorded with di †erent excitation wavelengths. Normal mode coordinates were calculated using a modiÐed PM3 program package. Instead of only scaling the calculated wavenumbers of the resulting normal modes, a scaling factor was introduced into the force Ðeld. Since the normal coordinate pictures of several modes change owing to di †erent mixing of local modes, a modiÐed assignment for several modes is proposed.