Synthesis, Spectroscopic Characterization, Crystal Structure and Theoretical Studies on New Organic Single Crystal of 1-(3,5-Difluorophenyl)-3-(2-Nitrophenyl)Urea

A new organic compound, 1-(3,5-difluorophenyl)-3-(2-nitrophenyl)urea was synthesized from 2-nitroaniline, 3,5-difluoroaniline and triphosgene in sequential two steps with 92% yield. The product crystallized by the slow evaporation using THF ethyl acetate solvent system to obtain its single crystal. pure crystals were characterized melting point, FT-IR, 1H NMR, 13C NMR MS. structure of compound brought light X-ray single-crystal determination. Density functional theory calculations applied (DFT/B3LYP) method 6-311G(d,p) basis set level. potential energy surface (PES) scanning performed determine stability molecule. Frontier molecular orbitals calculated. AIM charge MEP analyzes performed.