zhpsЖурнал прикладной спектроскопииZhurnal Prikladnoii Spektroskopii0514-7506B. I. Stepanov Institute of Physics of the National Academy of Scienceszhps-382Research Article******ИССЛЕДОВАНИЕ 1-(БЕНЗИЛОКСИ)МОЧЕВИНЫ МЕТОДАМИ ИК-ФУРЬЕ, КР, ЯМР-СПЕКТРОСКОПИИ И ТЕОРИИ ФУНКЦИОНАЛА ПЛОТНОСТИFT-IR, RAMAN, NMR, AND DFT, TD-DFT/B3LYP INVESTIGATIONS OF 1-(BENZYLOXY)UREAÖztürkN. .ÖztürkN. .nuri.ozturk@giresun.edu.trGökceH. .GökceH. .noemail@neicon.ruПрофессиональная школа Дерели, Университет ГиресунDereli Vocational School, Giresun UniversityПрофессиональная медицинская школа, Университет ГиресунVocational School of Health Services, Giresun University201910032020861155(1)-155(9)Copyright © Öztürk N..., Gökce H..., 20202020Öztürk N..., Gökce H...Öztürk N..., Gökce H...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/382

Экспериментальными и численными методами исследованы структурные, геометрические, спектроскопические и электронные свойства молекулы 1-(бензилокси)мочевины (C8H10N2O2). Экспериментальные исследования выполнены с применением ИК-Фурье, КР и ЯМР-спектроскопии для определения колебательных и магнитных свойств. Оптимальная геометрия молекулы, колебательные частоты, химические сдвиги1H и13C ЯМР (в ДМСО), HOMO-LUMO-анализ и параметры спектров в УФ-видимом диапазонах (в ДМСО) рассчитаны методом DFT/B3LYP в базисном наборе 6-311++G(2d,2p). Гармонические колебательные частоты вычислены с помощью программного обеспечения VEDA 4 в терминах распределения потенциальной энергии. Для определения внутримолекулярного переноса заряда и электронных переходов проведен анализ HOMO-LUMO и спектров УФ-видимого диапазонов. Экспериментальные колебательные частоты и химические сдвиги ЯМР находятся в удовлетворительном согласии с рассчитанными.

The structural, geometric, spectroscopic, and electronic properties of the 1-(benzyloxy)urea (C8H10N2O2) molecule were investigated using experimental and computational methods. The experimental studies were performed via FT-IR, Raman, and NMR spectroscopies for the determination of vibrational and magnetic properties of the title compound. The molecular geometry optimization, vibrational wavenumbers, proton and13C NMR chemical shifts (in DMSO), HOMO-LUMO analyses, and UV-Vis spectral parameters (in DMSO) for the title molecule were computed with the DFT/B3LYP method at the 6-311++G(2d,2p) basis set. The assignments of harmonic vibrational wavenumbers were computed using the VEDA 4 software program in terms of potential energy distribution (PED). The HOMO-LUMO and UV-Vis analyses were used to determine intramolecular charge transfer and electronic transitions in the title molecule. The experimental values of vibrational frequencies and NMR chemical shifts are in a good harmony with the computed values.

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