부산대학교 도서관

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 [sup.1]H and [sup.13]C 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.sup.-1] region. Keywords: crystal structure, X-ray diffraction, oxazole, infrared spectrum, nuclear magnetic resonance, density functional theory.
UDC 539.143.43;543.42/.44 Introduction. Dioxepino and isoxazole rings, which are important parts of heterocyclic compounds, both exist in the molecular structure examined in this study. Dioxepino derivatives have a wide variety [...]