Abstract

Recently, syntheses and quantum chemical insights in the structures and properties of crystalline organic compounds have attracted significant attention of the scientific community. In the current work we report the synthesis of two arylsulfonylated 2-amino-6-methylpyrimidin derivatives, A and B. X-ray diffraction technique confirmed the structures of both compounds. The single-crystal analysis showed the presence of various non-covalent interactions that are responsible for their structural stabilities. Theoretical calculations of A and B were performed at the B3LYP/6–311++G(d,p) level. The calculated structures of both compounds were found to be in good agreement with the experimentally reported structural parameters. Frontier molecular orbital (FMO) analysis showed that employing different moieties to bind with the 2-amino-6-methylpyrimidin-4-ol group causes certain changes to the FMOs energies and energy gaps, thus affecting the stability, reactivity, and other properties of the resulting compounds. The Natural Bond Order (NBO) analysis showed high stabilization energies within the molecules of both compounds. The calculated global reactivity parameters (GRP) confirmed noticeable stability of both compounds, showing the compound B to be more stable than the compound A.