Structural and Spectroscopic Characterization of 3-[4-(Trifluoromethyl)Phenyl]-3a,4,8,8a-Tetrahydro-6H-[1,3] Dioxepino[5,6-d][1,2]Oxazole Compound: An Experimental and Density Functional Theory Study

To better understand the molecular definition of 3-[4-(trifluoromethyl)phenyl]-3a,4,8,8a-tetrahydro-6H-[1,3] dioxepino[5,6-d][1,2]oxazole (OXE-OXA) compound, we examined its molecular geometric structure and spectroscopic properties in detail. First, we determined the OXE-OXA compound's crystal structure using single-crystal X-ray diffraction data, then we grew a single crystal of the OXE-OXA compound using the slow evaporation solution magnification technique at room temperature with ethanol. It was found that the OXE-OXA compound crystallizes in the monoclinic crystal system with the noncentrosymmetric space group P1 21/n1. We performed the theoretical calculations for OXE-OXA compound at the B3LYP/6-311++G(d,p) and HSEh1PBE/6-311++G(d,p) levels of the density functional theory method. According to the comparison of our obtained data, the experimental H-1 and C-13 nuclear magnetic resonance chemical shifts were in strong agreement with the values for simulated chemical shifts. Later, we investigated the experimental FT-IR and theoretical IR spectrum of OXE-OXA compounds in the 4000-400 cm(-1) region.