EXPERIMENTAL AND THEORETICAL-STUDIES ON VIBRATIONAL STRUCTURE OF METAL-COMPLEXES WITH M-HALOGENOBENZOIC ACIDS

The effects of alkaline metals and halogen substituent on the vibratio nal structure of m-halogenobenzoates have been investigated by Infrare d (IR), Raman, and quantum chemical methods. A complete assignments of vibrational spectra are based on the previous literature data and pre sent theoretical approach. A good correspondence between experimental and calculated (density functional theory) vibrational spectra has bee n observed. The changes in vibrational structure caused by halogen sub stituent indicate perturbation of the electronic charge distribution i n the aromatic ring. The effect of alkaline metal is much weaker and h idden by overwhelming effect of halogen. A linear relationships betwee n vibrational frequencies of selected bands and ionic potential as wel l as electronegativity of halogen substituent have been established. ( C) 1997 John Wiley & Sons, Inc.