Ab initio study of tetrahydro-imidazo[4,5,1- jk][1,4]-benzodiazepin-2(1H)-one and -thione (TIBO) derivatives R79882 and R82913

Abstract

The gas phase structures of two TIBO compounds (R79882 and R82913), potent inhibitors of the reverse transcriptase of HIV 1, were studied with ab initio Hartree-Fock methods. For compound R82913 the geometries of a dimer and of the respective monomers were fully optimized and compared with experiment. For compound R79882 a complete geometry optimization of 15 different conformers was performed.