Abstract
Structural peculiarities of fullerenes C20, C24, C30, C36, C40, C60, C70, and C76 and their adducts with 1,3-dipolarophiles (ozone and diazomethane) were investigated by the DFT method with the PBE functional. A correlation between the heats of 1,3-dipolar addition reactions and the carbon surface curvatures at reaction sites in the original fullerene molecules was found.
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Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 12, pp. 2469–2474, December, 2008.
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Sabirov, D.S., Khursan, S.L. & Bulgakov, R.G. 1,3-Dipolar addition reactions to fullerenes: the role of the local curvature of carbon surface. Russ Chem Bull 57, 2520–2525 (2008). https://doi.org/10.1007/s11172-008-0362-7
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DOI: https://doi.org/10.1007/s11172-008-0362-7