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Raman and far‐infrared study of the polar single crystals of 3‐(4‐chlorophenyl)‐2‐cyanopropenonitrile
Author(s) -
BuguenoHoffmann Rosa,
Romain François,
Pasquier Bernadette
Publication year - 1988
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.1250190206
Subject(s) - raman spectroscopy , phonon , infrared , dipole , polar , chemistry , lattice (music) , far infrared , molecular physics , transverse plane , crystal (programming language) , atom (system on chip) , single crystal , spectral line , infrared spectroscopy , atomic physics , optics , physics , condensed matter physics , crystallography , quantum mechanics , organic chemistry , structural engineering , engineering , computer science , acoustics , embedded system , programming language
Abstract Low‐frequency Raman and infrared spectra of a single crystal of 3‐(4‐chlorophenyl)‐2‐cyanopropenonitrile have been obtained and an assignment of the bands to their symmetry species has been made. Normal coordinate calculations using a dynamic lattice model with only a short‐range atom‐atom potential confirm roughly the experimental assignments but suggest the need to introduce an electrostatic potential in the lattice mode calculation of this polar crystal. Polarized infrared reflection spectra have been studied in order to determine the longitudinal and transverse optical frequencies, damping factors, oscillator strengths and induced dipole moments of the optical phonons. Approximate dynamic charges on the CN groups and on the whole molecule were estimated.