Electronic and Steric Structure of the Methanofullerene C61(CO2Me)[P(O)(OMe)2]. A Density Functional Study |
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| Authors: | Zverev V V Gubskaya V P Nuretdinov I A |
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| Institution: | (1) Arbuzov Institute of Organic and Physical Chemistry, Kazan Research Center, Russian Academy of Sciences, Kazan, Tatrstan, Russia |
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| Abstract: | The asymmetric addend in the methanofullerene C61(CO2Me)P(O)(OMe)2] polarizes and divides the fullerene shell into four nonequivalent fragments. According to DFT/PBE calculations, the most stable conformers of the methanofullerene C61(CO2Me)P(O)(OMe)2] involve Coulomb interactions of the phosphoryl oxygen with one of the fullerene carbon atoms, which produces polarization of the corresponding fragment and asymmetry in bond lengths and atomic charges in the fullerene shell. Alternation and attenuation of changes in bond lengths along the conjugation branches was revealed. |
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