Инфракрасные спектры симметричных производных пероксида бензоила (4- R - PhCOO ) 2 с R : NO 2 -, CF 3 -, CF 3 O -, I -, Br -, Cl -, F -, H -, CH 3 -, CH 3 O - были изучены полуэмпирическими методами. Существует линейная зависимость между частотами нормальных колебаний экспериментальных и расчетных (РМ6, PDDG и AM 1) спектров для этой серии пероксидов. Было оценено влияние уровня DFT на частоты нормальных колебаний С= O группы пероксида бензоила. Наилучшее воспроизведение этих частот наблюдается в случае метода расчета BLYP с базисным набором 6-311 G ( d , p ).
benzoyl peroxide, diacyl peroxides, infrared spectra, molecular modeling, semiempirical methods, DFT-methods, пероксид бензоила, диацилпероксиды, инфракрасные спектры, молекулярное моделирование, полуэмпирические методы, DFT-методы
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