Polarized Raman and infrared spectra of the salol crystal - Chemical quantum calculations of the vibrational normal modes

Polarized IR and Raman scattering spectra of an oriented salol (benzoic acid 2-hydroxyphenylester) crystal have been measured at 295K. The nature and assignment of the vibrational modes have been discussed on the basis of the quantum chemical calculations. The 6-31G and 6-31G(d,p) bases, and B3LYP and MPW1PW91 hybrid functionals have been applied. The role of the anharmonic effects has been analyzed and the scaling factors of the vibrational frequencies have been determined. © 2003 Elsevier B.V. All rights reserved.