Microwave assisted one pot synthesis, Mass spectral analysis and DFT studies

Abstract-One pot synthesis of 6-substituted-3,4-dihydro-4-phenylpyrimidin-2(1H)-ones was carried out by the condensation of substituted benzaldehyde, acetophenone and urea/thiourea with a catalytic amount of ZnI2 under microwave irradiation. The compounds synthesized were characterized by their mass and NMR spectral data. The structural and electronic properties of these compounds have been investigated theoretically by performing semi-empirical molecular orbital theory at the level of PM6 of theory and Density Functional theory at the B3LYP/6-31G(d) levels of theory. The optimized structures, relative binding energies, position of HOMO and LUMO of the molecules are obtained. In this paper the synthesis, mass spectral analysis and DFT studies of 12 compounds of this series are being reported