zhpsЖурнал прикладной спектроскопииZhurnal Prikladnoii Spektroskopii0514-7506B. I. Stepanov Institute of Physics of the National Academy of Scienceszhps-1184Research ArticleАННОТАЦИИ АНГЛОЯЗЫЧНЫХ СТАТЕЙABSTRACTS ENGLISH-LANGUAGE ARTICLESРасчет методом теории функционала плотности и экспериментальное исследование структуры и спектроскопических свойств 3-[4-(трифторметил)фенил]-3a,4,8,8aтетрагидро-6H-[1,3]диоксепино[5,6-d][1,2]оксазолаStructural 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 StudyGümüşH.GümüşH.

Коджаэли

Kocaeli

TekinN.TekinN.

Умуттепе, Коджаэли

Department of Chemistry, Science and Art Faculty, 

Umuttepe, Kocaeli

KaraY. S.KaraY. S.

Умуттепе, Коджаэли

Department of Chemistry, Science and Art Faculty, 

Umuttepe, Kocaeli

yesimkara@kocaeli.edu.trПрофессиональное училище Голджук Университета КоджаэлиТурцияGolcuk Vocational School at Kocaeli UniversityTurkeyУниверситет КоджаэлиРоссияKocaeli UniversityRussian Federation202201122022896897897Copyright © Gümüş H., Tekin N., Kara Y.S., 20222022Gümüş H., Tekin N., Kara Y.S.Gümüş H., Tekin N., Kara Y.S.Данная работа распространяется под лицензией Creative Commons Attribution 4.0.This work is licensed under a Creative Commons Attribution 4.0 License.https://zhps.ejournal.by/jour/article/view/1184

Исследованы структура и спектроскопические свойства соединения 3-[4-(трифторметил)- фенил]-3a,4,8,8a-тетрагидро-6H-[1,3]диоксепино[5,6-d][1,2]оксазола (OXE-OXA). На основании данных рентгенодифракционного анализа определена его кристаллическая структура. Методом медленного испарения раствора с этанолом при комнатной температуре выращен монокристалл OXE-OXA. Обнаружено, что OXE-OXA кристаллизуется в моноклинной кристаллической системе с нецентросимметричной пространственной группой P1 21/n1. Расчеты проведены методом теории функционала плотности на уровнях B3LYP/6-311++G(d,p) и HSEh1PBE/6-311++G(d,p). Рассчитанные значения согласуются с химическими сдвигами в экспериментальных ЯМР 1H и 13C спектрах. Исследованы также экспериментальный ИК-Фурье- и теоретический ИК-спектры OXE-OXA в области 4000—400 см–1.

To better understand the molecular definition of 3-[4-(trifluoromethyl)phenyl]-3a,4,8,8a-tetrahydro6H-[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. 

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The authors declare that there are no conflicts of interest present.