Vibrational spectra and normal coordinate analysis of crystalline 3‐(4‐chlorophenyl)‐2‐cyanopropenonitrile

Abstract

The polarized Raman and infrared spectra of crystalline 3-(4-chlorophenyl)-2-cyanopropenonitrile between 3150 and 3190 cm-' are reported. The assignments of the different modes are discussed. To check the vibrational assignment, normal coordinate analysis was carried out. The force field consists of 110 force constants, 63 of which were transferred from benzene, chlorobenzene and tetracyanoethylene. Good agreement between most observed and calculated values was found, although there were some discrepancies between calculated and observed frequencies.