Structure and properties of ionic fullerene complex Co+(dppe)2[middle dot](C60[radical dot]-)[middle dot](C6H4Cl2)2: distortion of the ordered fullerene cage of C60[radical dot]- radical anionsстатья

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[1] Structure and properties of ionic fullerene complex co+(dppe)2[middle dot](c60[radical dot]-)[middle dot](c6h4cl2)2: distortion of the ordered fullerene cage of c60[radical dot]- radical anions / D. V. Konarev, A. V. Kuzmin, S. V. Simonov et al. // Dalton Transactions. — 2011. — Vol. 40, no. 17. — P. 4453–4458. New ionic complex Co+(dppe)2[middle dot](C60[radical dot]-)[middle dot](C6H4Cl2)2 (1) was obtained by the reduction of a Co(dppe)Br2 and C60 mixture by TDAE in o-dichlorobenzene followed by precipitation of crystals by hexane. Optical and EPR spectra of 1 indicated the formation of C60[radical dot]- radical anions and diamagnetic Co+(dppe)2 cations. The structure of 1 solved at 100(2) K involves chains of C60[radical dot]- arranged along the lattice a-axis with a center-to-center distance of 10.271 A. The chains are separated by bulky Co+(dppe)2 cations and solvent molecules. All components of 1 are well ordered allowing the distortion of the C60[radical dot]- radical anion to be analyzed. An elongation of the C60[radical dot]- sphere by 0.0254(2) was found. It is essentially smaller than those in the salts (Cp*2Ni+)[middle dot](C60[radical dot]-)[middle dot]CS2 and (PPN+)2[middle dot](C602-) with greater distortion of the fullerene cage. The calculation of the electronic structure of fullerene by the extended Huckel method showed slight splitting of the C60 LUMO, due to the distortion, by three levels. Two levels are located 180 and 710 cm-1 higher than the ground level. The averaged 6-6 and 5-6 bonds in C60[radical dot]- with lengths of 1.397(2) and 1.449(2) A are close to those determined for the C602- dianions in (PPN+)2[middle dot](C602-), but are slightly longer and shorter, respectively, than the length of these bonds in neutral C60. [ DOI ]

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