Abstract
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.
Disclosure statement
No potential conflict of interest was reported by the authors.