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

Gümüş H., Tekin N., Kara Y. S.

JOURNAL OF APPLIED SPECTROSCOPY (ENGLISH TRANSLATION OF ZHURNAL PRIKLADNOI SPEKTROSKOPII), cilt.89, sa.6, ss.1150-1157, 2023 (SCI-Expanded)

Özet

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 P 1 21/n 1. 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 1H and 13C 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.