Synthesis, Physico-Chemical, Hirschfield Surface and DFT/B3LYP Calculation of Two New Hexahydropyrimidine Heterocyclic Compounds

Document Type: Research Article

Authors

1 Department of Chemistry, AN-Najah National University P.O. Box 7, Nablus, PALESTINE

2 Industrial Chemistry Department, Faculty of Sciences, Arab American University, P.O. Box. 240, 13 Zababdeh-Jenin, PALESTINE

3 Department of Chemistry, College of Science, King Saud University, P. O. Box 2455, Riyadh 11451, SAUDI ARABIA

4 Laboratoire Chimie Matériaux, FSO, Université Mohammed 1ER, Oujda 60000, MOROCCO

5 Laboratory of Materials, Nanotechnology, and Environment, Faculty of Sciences, Mohammed V University, Box 1014 Agdal, Rabat, MOROCCO

6 LCAE-URAC18, Faculté des Sciences d’Oujda, Université Mohammed Premier, BP 4808, 60046 Oujda, MOROCCO

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.

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