Spin density distribution in paramagnetic azafullerene |
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| Authors: | I A Abronin N N Breslavskaya V A Rakitina A L Buchachenko |
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| Institution: | (1) A. N. Kosygin Moscow State Textile University, 1 ul. M. Kaluzhskaya, 119991 Moscow, Russian Federation;(2) N. S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 31 Leninsky prosp., 119991 Moscow, Russian Federation;(3) N. N. Semenov Institute of Chemical Physics, Russian Academy of Sciences, 4 ul. Kosygina, 119991 Moscow, Russian Federation |
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| Abstract: | Hyperfine coupling (HFC) constants for 14N and 13C nuclei in azafullerene C59N (1) were calculated. The HFC constants for the 1H and 13C nuclei in the ·CH3 radical were calculated as functions of the pyramidal distortion of the angles at the carbon atom. Using this angular dependence, the spin density distribution of the unpaired  -electron in 1 was determined. The spin density of the unpaired -electron in 1 is mainly localized around the nitrogen atom.__________Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 11, pp. 2372–2374, November, 2004. |
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| Keywords: | azafullerene hyperfine coupling constant spin density quantum-chemical calculations |
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