Reaction of C60 with KMnF4 - Isolation and characterization of a new isomer of C60F8 and re-evaluation of the structures of C60F7(CF3) and the known isomer of C60F8статья

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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.

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[1] Reaction of c60 with kmnf4 - isolation and characterization of a new isomer of c60f8 and re-evaluation of the structures of c60f7(cf3) and the known isomer of c60f8 / A. A. Goryunkov, I. E. Kareev, I. N. Ioffe et al. // Journal of Fluorine Chemistry. — 2006. — Vol. 127, no. 10. — P. 1423–1435. The volatile fluorofullerene products of high-temperature reactions Of C-60 with the ternary manganese(III, IV) fluorides KMnF4, KMnF5, A(2)MnF(6) (A(+) = Li+, K+, Cs+), and K3MnF6 were monitored as a function of reaction temperature, reaction time, and stoichiometric ratio by in situ Knudsen-cell mass spectrometry. When combined with fluorofullerene product ratios from larger-scale (bulk) screening reactions with the same reagents, an optimized set of conditions was found that yielded the greatest amount Of C60F8 (KMnF4/C-60 mol ratio 28-30, 470 degrees C, 4-5 h). Two isomers of C60F8 were purified by HPLC, one of which has not been previously reported. Quantum chemical calculations at the DFr level combined with ID and 2D F-19 NMR, FTIR, and Fr-Raman spectroscopy indicate that the C60F8 isomer previously reported to be 1,2,3,8,9,12,15,16-C60F8 is actually 1,2,3,6,9,12,15,18-C60F8, making it the first high-temperature fluorofullerene with non-contiguous fluorine atoms. The new isomer, which was found to be l,2,7,8,9,12,13,14-C60F8, is predicted to be 5.5 U mol(-1) more stable than l,2,3,6,9,12,15,18-C60F8 at the DFr level. In addition, new DFr calculations and spectroscopic data indicate that the compound previously isolated from the high-temperature reaction of C-60 and K2PtF6 and reported to be 16-CF3-1,2,3,8,9,12,15-C60F7 is actually 18-CF3-1,2,3,6,8,12,15-C60F7(0 (c) 2006 Published by Elsevier B.V. [ DOI ]

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