Herald of Technological University Herald of Technological University ВЕСТНИК ТЕХНОЛОГИЧЕСКОГО УНИВЕРСИТЕТА 3034-4689 60918 ПРИКЛАДНАЯ ХИМИЯ И ХИМИЧЕСКАЯ ТЕХНОЛОГИЯ ПРИКЛАДНАЯ ХИМИЯ И ХИМИЧЕСКАЯ ТЕХНОЛОГИЯ SEMIEMPIRICAL AND DFT MODELING OF THE IR SPECTRA OF BENZOYL PEROXIDE DERIVATIVES Turovskij N A Turovskij N A N.Turovskij@donnu.edu.ua Berestneva Yu V Berestneva Yu V Raksha E V Raksha E V Pasternak E N Pasternak E N Opeida I A Opeida I A Zaikov G E Zaikov G E chembio@sky.chph.ras.ru Yarullin A F Yarullin A F aleksej-yarullin@yandex.ru Donetsk National University ru Donetsk National University ru Donetsk National University ru Donetsk National University ru Donetsk National University ru Donetsk National University ru Donetsk National University ru Donetsk National University ru L.M. Litvinenko Institute of Physical Organic and Coal Chemistry National Academy of Sciences of Ukraine ru L.M. Litvinenko Institute of Physical Organic and Coal Chemistry National Academy of Sciences of Ukraine ru Institute of Biochemical Physics, Russian Academy of Sciences ru Institute of Biochemical Physics, Russian Academy of Sciences ru Kazan National Research Technological University ru Kazan National Research Technological University ru 01 08 2025 01 08 2025 16 11 88 91 19 04 2023 https://vestniktu.ru/en/nauka/article/60918/view

Полуэмпирическими методами исследованы инфракрасные спектры симметричных производных перекиси бензоила (4-R-PhCOO) 2 , где R: -NO 2 , -CF 3 , CF 3O-, I-, Br-, Cl-, F-, H-, CH 3 -,CH 3 O-. Существует линейная зависимость между частотами нормальных колебаний экспериментальных и расчетных (РМ6, PDDG и AM1)спектров для этих серий пероксидов. Оценен эффект уровня ТФП на частоты нормальных колебаний С=O группы перекиси бензоила. Наилучшее воспроизведение этих частот наблюдается в случае расчетного метода BLYP с базисным набором 6-311G ( d , p ).

The infrared spectra of the benzoyl peroxide symmetrical derivatives (4-R-PhCOO) 2 with R: NO 2 -, CF 3 -, CF 3 O-, I-, Br-, Cl-, F-, H-, CH 3 -, CH 3 O- were studied by the semiempirical methods. There is a linear relationship between the frequencies of the normal vibrations of the experimental and calculated (PM6, PDDG and AM1) spectra for this series of peroxides. The effect of the DFT level on the normal vibrations frequencies of C=O group of benzoyl peroxide was estimated. The best reproduction of these frequencies is observed in the case of BLYP calculation method with 6-311G (d, p) basis set.

benzoyl peroxide diacyl peroxides infrared spectra molecular modeling semiempirical methods DFT-methods перекись бензоила диацилпероксиды инфракрасные спектры молекулярное моделирование полуэмпирические методы метод ТФП benzoyl peroxide diacyl peroxides infrared spectra molecular modeling semiempirical methods DFT-methods перекись бензоила диацилпероксиды инфракрасные спектры молекулярное моделирование полуэмпирические методы метод ТФП

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