Title of article :
Synthesis, Physico-Chemical, Hirschfield Surface and DFT/B3LYP Calculation of Two New Hexahydropyrimidine Heterocyclic Compounds
Author/Authors :
Warad ، Ismail - AN-Najah National University , Al-Nuri ، Mohammed - AN-Najah National University , Ali ، Oraib - AN-Najah National University , Abu-Reidah ، Ibrahim M. - Arab American University , Barakat ، Assem - King Saud University , Ben Hadda ، Taibi - Université Mohammed 1ER , Zarrouk ، Abdelkader - Mohammed V University , Radi ، Smaail - Université Mohammed Premier , Touzani ، Rachid - Université Mohammed Premier , Hicham ، Elmsellem - Université Mohammed Premier
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.
Keywords :
Hexahydropyrimidine , Hirschfield surface , NMR , DFT
Journal title :
Iranian Journal of Chemistry and Chemical Engineering(IJCCE)
Journal title :
Iranian Journal of Chemistry and Chemical Engineering(IJCCE)
