The Structure and EPR Behavior of Nitroxide Biradical Containing Phosphorus Atom in the Bridge
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| 024 | 7 | 0 | |a 10.1007/s00723-015-0716-x |2 doi |
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| 245 | 0 | 4 | |a The Structure and EPR Behavior of Nitroxide Biradical Containing Phosphorus Atom in the Bridge |h [Elektronische Daten] |c [Alexander Kokorin, Victor Khrustalev, Oleg Gromov] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Wien, 2015 | ||
| 700 | 1 | |a Kokorin |D Alexander |u N. N. Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russian Federation |4 aut | |
| 700 | 1 | |a Khrustalev |D Victor |u A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, Russian Federation |4 aut | |
| 700 | 1 | |a Gromov |D Oleg |u N. N. Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russian Federation |4 aut | |
| 773 | 0 | |t Applied Magnetic Resonance |d Springer Vienna |g 46/12(2015-12-01), 1429-1442 |x 0937-9347 |q 46:12<1429 |1 2015 |2 46 |o 723 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00723-015-0716-x |q text/html |z Onlinezugriff via DOI |
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| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
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| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00723-015-0716-x |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Kokorin |D Alexander |u N. N. Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russian Federation |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Khrustalev |D Victor |u A. N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Moscow, Russian Federation |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Gromov |D Oleg |u N. N. Semenov Institute of Chemical Physics, Russian Academy of Sciences, Moscow, Russian Federation |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Applied Magnetic Resonance |d Springer Vienna |g 46/12(2015-12-01), 1429-1442 |x 0937-9347 |q 46:12<1429 |1 2015 |2 46 |o 723 | ||
| 986 | |a SWISSBIB |b 560526342 | ||