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

Abstract

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 was crystallized by the slow evaporation using THF and ethyl acetate solvent system to obtain its single crystal. The pure crystals were characterized with melting point, FT-IR, 1H NMR, 13C NMR and MS. The structure of the compound was brought to light by X-ray single-crystal structure determination. Density functional theory calculations were applied by using (DFT/B3LYP) method with the 6-311G(d,p) basis set level. The potential energy surface (PES) scanning was performed to determine the stability of the molecule. Frontier molecular orbitals of the compound were calculated. AIM charge and MEP analyzes were performed.

Keywords

• Crystal structure
• DFT calculations
• Diphenylurea
• triphosgene
• XRD

References

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