Herald of Technological University Herald of Technological University ВЕСТНИК ТЕХНОЛОГИЧЕСКОГО УНИВЕРСИТЕТА 3034-4689 62999 ХИМИЯ, ТЕХНОЛОГИЯ И ИСПОЛЬЗОВАНИЕ ПОЛИМЕРОВ ХИМИЯ, ТЕХНОЛОГИЯ И ИСПОЛЬЗОВАНИЕ ПОЛИМЕРОВ MOLECULAR MODELING OF THE TERT-BUTYL HYDROPEROXIDE NMR 1H AND 13C SPECTRA Turovskij N A Turovskij N A Berestneva Yu V Berestneva Yu V Raksha E V Raksha E V Zaikov G E Zaikov G E Ivanov V G Ivanov V G Abzaldinov Kh S Abzaldinov Kh S ov_stoyanov@mail.ru Донецкий национальный университет ru Донецкий национальный университет ru Донецкий национальный университет ru Донецкий национальный университет ru Донецкий национальный университет ru Донецкий национальный университет ru КНИТУ ru КНИТУ ru КНИТУ ru КНИТУ ru КНИТУ ru КНИТУ ru 01 08 2025 01 08 2025 17 8 148 152 20 04 2023 https://vestniktu.ru/en/nauka/article/62999/view

Методом ЯМР 1H и 13C получены спектры трет-бутилгидропероксида в ацетонитриле-d 3, хлороформе-d и диметилсульфоксиде-d 6. В рамках модели поляризационного континуума проведен расчет тензоров магнитного экранирования и химических сдвигов для ядер 1H и 13С молекулы трет-бутилгидропероксида при приближении к изолированной частице и с учетом влияния растворителя. Сравнительный анализ экспериментальных и компьютерных результатов ЯМР-спектроскопии показал, что метод ГИАО с MP2/6-31G (d, р) уровнем теории и подходом PCM могут быть использованы для оценки параметров ЯМР 1H и 13С спектров трет -бутилгидропероксида.

NMR 1H and 13C spectra of tert-butyl hydroperoxide in acetonitrile-d 3, chloroform-d and dimethyl sulfoxide-d 6 have been investigated by the NMR method. The calculation of magnetic shielding tensors and chemical shifts for 1H and 13C nuclei of the tert-butyl hydroperoxide molecule in the approximation of an isolated particle and considering the influence of the solvent in the framework of the continuum polarization model was carried out. Comparative analysis of experimental and computer NMR spectroscopy results revealed that the GIAO method with MP2/6-31G (d,p) level of theory and the PCM approach can be used to estimate the parameters of NMR 1H and 13C spectra of tert-butyl hydroperoxide.

 NMR spectroscopy tert-butyl hydroperoxide chemical shift magnetic shielding constant GIAO molecular modeling ЯМР-спектроскопия трет-бутилгидропероксид химический сдвиг константа магнитного экранирования метод ГИАО молекулярное моделирование NMR spectroscopy tert-butyl hydroperoxide chemical shift magnetic shielding constant GIAO molecular modeling ЯМР-спектроскопия трет-бутилгидропероксид химический сдвиг константа магнитного экранирования метод ГИАО молекулярное моделирование

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