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The Structure and EPR Behavior of Nitroxide Biradical Containing Phosphorus Atom in the Bridgeстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 12 декабря 2015 г.
- Авторы: Kokorin Alexander I., Khrustalev Victor N., Gromov Oleg I.
- Журнал: Applied Magnetic Resonance
- Том: 46
- Номер: 12
- Год издания: 2015
- Издательство: Springer Verlag
- Местоположение издательства: Germany
- Первая страница: 1429
- Последняя страница: 1442
- DOI: 10.1007/s00723-015-0716-x
- Аннотация: Two short nitroxide biradicals of similar composition: (H5C6)O=P(OR6)2 (BP) and O=S(OR6)2 (BS), where OR6 is 1-oxyl-2,2,6,6-tetramethyl-4-oxypiperidine, have been studied by electron paramagnetic resonance spectroscopy, and X-ray structural analysis. Variations of the intramolecular electron spin exchange in the biradicals, dissolved in toluene, as a function of temperature were characterized by changes in the isotropic 14N hyperfine splitting (hfs) constant a, values of the exchange integral |J|, and compared with the X-ray structural data. Thermodynamic parameters of the conformational rearrangements were calculated. Geometry optimization and spin density distribution calculations of biradical BP were carried out on the DFT/UB3LYPPBE0/cc-pVdTZz and DFT/ROPBE/N07D levels of theory and compared with those of BS. Probable differences in biradicals behavior are discussed.
- Добавил в систему: Громов Олег Игоревич