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Vibrational spectra and normal coordinate analysis of crystalline 3‐(4‐chlorophenyl)‐2‐cyanopropenonitrile
Author(s) -
BuguenoHoffmann R.,
Meinnel J.
Publication year - 1989
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/jrs.1250201103
Subject(s) - tetracyanoethylene , raman spectroscopy , chlorobenzene , force constant , benzene , chemistry , force field (fiction) , infrared , spectral line , infrared spectroscopy , normal mode , normal coordinates , analytical chemistry (journal) , computational chemistry , molecular physics , molecule , optics , vibration , physics , photochemistry , organic chemistry , quantum mechanics , catalysis
The polarized Raman and infrared spectra of crystalline 3‐(4‐chlorophenyl)‐2‐cyanopropenonitrile between 3150 and 3190 cm −1 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.