zhpsЖурнал прикладной спектроскопииZhurnal Prikladnoii Spektroskopii0514-7506B. I. Stepanov Institute of Physics of the National Academy of Scienceszhps-179Research Article******КВАНТОВО-ХИМИЧЕСКИЕ РАСЧЕТЫ СПЕКТРОСКОПИЧЕСКИХ И НЕЛИНЕЙНЫХ ОПТИЧЕСКИХ СВОЙСТВ 2,6-ДИБРОМО-3-ХЛОРО-4-ФЛУОРОАНИЛИНАQUANTUM CHEMICAL CALCULATIONS OF THE SPECTROSCOPIC PROPERTIES AND NONLINEAR OPTICAL ACTIVITY OF 2,6-DIBROMO-3-CHLORO-4-FLUOROANILINEEşmeA. .EşmeA. .asliesme@gmail.comSağdınçS. G.SağdınçS. G.noemail@neicon.ruУниверситет КоджаэлиРоссияKocaeli UniversityRussian Federation2017100320208461015(1)-1015(10)Copyright © Eşme A..., Sağdınç S.G., 20202020Eşme A..., Sağdınç S.G.Eşme A..., Sağdınç S.G.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/179

Проанализированы ИК и КР спектры 2,6-дибромо-3-хлоро-4-флуороанилина в твердой фазе. Выполнены квантово-химические расчеты оптимальной молекулярной структуры, энергий, нелинейных оптических свойств, молекулярных поверхностей, а также вибрационный анализ данного вещества. Полученные результаты по геометрической структуре и вибрационных частотах согласуются с экспериментальными данными. Рассчитанные энергии верхней заполненной и нижней вакантной молекулярных орбиталей также подтверждают, что внутри молекулы имеет место передача заряда. С использованием программы VEDA4 для анализа распределения колебательной энергии получены детальное описание колебаний и вид распределения потенциальной энергии. Исследовано влияние амино-, бромо-, хлоро- и флуорозаместителей на колебательные частоты.

The Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) spectra of 2,6-dibromo-3-chloro-4-fluoroaniline in the solid phase were recorded and analyzed. Quantum chemical calculations of the optimized molecular structure, energies, nonlinear optical (NLO) analysis, molecular surfaces, and vibrational analysis of this substance were performed. The obtained results on the geometric structure and vibrational frequencies were compared with the observed data. The calculated highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies also confirm that charge transfer occurs within the molecule. The detailed vibrational assignments were performed using the HF and DFT calculations, and the potential energy distribution (PED) was obtained by the vibrational energy distribution analysis (VEDA4) program. Finally, the effects of the amino, bromo, chloro, and fluoro substituents on the vibrational frequencies were investigated.

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