Ukrainian Journal of Physical Optics 

Volume 22, Issue 4, 2021

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Vibrational spectra of quercetin and their interpretation with quantum-mechanical density-functional method

1Kutovyy S., 1Savchuk R., 1Bashmakova N., 1Stanovyi O. and 2Palchykivska L.

1Faculty of Physics, Taras Shevchenko National University of Kyiv, 64/13   Volodymyrska Street, 01601 Kyiv, Ukraine,
2Department of Molecular and Quantum Biophysics, Institute of Molecular Biology   and Genetics, National Academy of Sciences of Ukraine, 150 Academician   Zabolotnyi Street, 03143 Kyiv, Ukraine.

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Abstract. Experimental vibrational (Raman and IR-absorption) spectra are obtained for microcrystalline powder of quercetin in the spectral range of 400−1800 cm−1 at the room temperature. Optimized geometries of two stable isomers of quercetin molecule are calculated with a density-functional method at the level CAM B3LYP/6-311++G(d,p). The isomers have an almost planar frame structure and differ by mirror orientations of one of the rings with respect to the other rings. Vibrational spectra of the isomers are calculated in harmonic approximation at the same level of theory. The scaling factors determined experimentally for each of the two isomers have been used when comparing the calculated and experimental data. The vibrational spectra are interpreted in the whole frequency range under test. Good correlation of the experimental and calculated vibrational spectra is obtained.

Keywords: quercetin, Raman spectra, infrared absorption spectra, density-functional method

UDC: 535.37; 535.58
Ukr. J. Phys. Opt. 22 181-197
doi: 10.3116/16091833/22/4/181/2021
Received: 05.07.2021

Анотація. Для мікрокристалічного порошку кверцетину одержано експериментальні коливні спектри (комбінаційне розсіяння та ІЧ-поглинання) в спектральному діапазоні 400−1800 см−1 за кімнатної температури. Оптимізовані геометрії двох стабільних ізомерів молекули кверцетину обчислено за методом функціоналу щільності на рівні CAM B3LYP/6-311++G(d,p). Вищезазначені ізомери мають майже площинну структуру каркасу і відрізняються дзеркальною орієнтацією одного з кілець щодо інших. На цьому ж рівні теорії в гармонічному наближенні обчислено коливні спектри ізомерів. Коефіцієнти масштабування, визначені експериментально для кожного з двох ізомерів, було використано в порівнянні розрахункових та експериментальних даних. Коливні спектри проінтерпретовано для всього дослідженого діапазону частот. Одержано високу кореляцію між експериментальними та розрахунковими коливними спектрами.

Ключові слова: кверцетин, спектри КРС, спектри інфрачервоного поглинання, метод функціональної щільності

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