IR, RAMAN AND THEORETICAL AB-INITIO RHF STUDY OF AMINOGLUTETHIMIDE - AN ANTICANCER DRUG

A comparative analysis of the IR and Raman spectra of aminoglutethimid e (AG) dissolved in CCl4, CHCl3 and CH3CN was performed. Most of the a bsorption bands were assigned to characteristic group vibrations with the use of the IR and Raman spectra of deuterated AG, glutethimide, N- methyl glutethimide and glutarimide. The AG samples very weakly intera cting with the environment were studied with the use of the Ar matrix isolation IR spectra, For comparison, the IR and Raman spectra of the crystalline samples formed by hydrogen-bonded AG molecules were record ed. The spectra were analyzed also in terms of normal modes and the ha rmonic approximation with the use of the ab initio restricted Hartree- Fock theory. It was found that increasing the solute concentration in CCl4 and CHCl3 leads to formation of the autoassociates. In CH3CN the solute-solvent AG-CH3CN dimers occur. Possible structures of the assoc iates were theoretically studied on the model systems: the centrosymme tric glutarimide dimer and the linear AG-CH3CN dimer. By a comparison of the theoretical and experimental spectra we were able to identify s everal peaks originating from the solute-solvent interactions. (C) 199 8 Elsevier Science B.V.