Synthesis, crystal structure, and DFT study of ethyl benzimidate and 4-phenyl-1,3,5-triazin-2-amine

Ethyl benzimidate and 4-phenyl-1,3,5-triazin-2-amine are important intermediates for the synthesis of triazine compounds. The structure of the target compounds were confirmed using 1H NMR, 13C NMR, mass spectrometry, and FT-IR spectroscopy. The precise structure of ethyl benzimidate and 4-phenyl-1,3,5-triazin-2-amine were analyzed using single-crystal X-ray diffraction. The molecular structures were further calculated using density functional theory (DFT), which were compared with the X-ray diffraction value. The results of the conformational analysis indicate that the molecular structures optimized by DFT were consistent with the crystal structures determined by single crystal X-ray diffraction. In addition, the molecular electrostatic potential and frontier molecular orbitals of the title compounds were further investigated by DFT, and some physicochemical properties of the compounds are revealed.