VIBRATIONAL-SPECTRA OF HALOPHTHALONITRILES

The fundamental vibrational modes of a series of six halophthalonitril es have been studied using Raman and infrared spectroscopy. The vibrat ional assignment of experimental wave numbers obtained from solid samp les was aided using quantum chemical computations. Semi-empirical meth ods and the local SVWN functional were used to obtain vibrational wave numbers and atomic displacement representations of the fundamental mo lecular vibrations. The study of a series of molecules with similar st ructure permits the identification of characteristic wave numbers and the effect of the halosubstitution in the molecular structure. (C) 199 8 Elsevier Science B.V. All rights reserved.