Synthesis, physico-chemical, hirschfield surface and DFT/B3LYP calculation of two new hexahydropyrimidine heterocyclic compounds

Abstract

Two new hexahydropyrimidine compounds were prepared in high yield by condensation of an equimolar amount of 1,3-diamine with 2-dipyridylketone at room temperature in dichloromethane. The desired hexahydropyrimidine structures were confirmed on the basis of their UV-Visible, elemental analysis, FT-IR,1H-NMR, TG/DTG and EI-MS data. Hirschfield and DFT/B3LYP theoretical analyses were performed and their output results were compared to experimental data. - 2019, Iranian Institute of Research and Development in Chemical Industries. All rights reserved.