The Structure and EPR Behavior of Nitroxide Biradical Containing Phosphorus Atom in the Bridge

被引：0
|
作者：
Alexander I. Kokorin
Victor N. Khrustalev
Oleg I. Gromov
机构：
[1] N. N. Semenov Institute of Chemical Physics,Chemistry Department
[2] Russian Academy of Sciences,undefined
[3] A. N. Nesmeyanov Institute of Organoelement Compounds,undefined
[4] Russian Academy of Sciences,undefined
[5] Peoples’ Friendship University of Russia,undefined
[6] M. Lomonosov Moscow State University,undefined
来源：
Applied Magnetic Resonance | 2015年 / 46卷
关键词：
Electron Paramagnetic Resonance; Electron Paramagnetic Resonance Spectrum; Nitroxide; Nitroxide Radical; Spin Density Distribution;
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学科分类号：
摘要：
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.
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页码：1429 / 1442
页数：13
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