Abstract
Chemical activity of fullerene molecules is associated with a partially radical character of these molecules caused by the presence of effectively unpaired electrons (EUE). Values of the total number of N D and partial distribution N DA of EUE over the atoms in a singlet state of molecules C60 and C70 have been calculated. “Chemical portraits” of molecules are presented, and N DA values are proposed to be used as indicators for chemical activity of atoms and to predict thereby the position of favorable atom-atom contacts in addition reactions with participation of these molecules. Bases of “computational synthesis” procedures for fullerene C60 derivatives are exemplified by initial phases of its fluorination.
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Original Russian Text Copyright © 2006 by E. F. Sheka
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Translated from Zhurnal Strukturnoi Khimii, Vol. 47, No. 4, pp. 613–619, May–June, 2006.
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Sheka, E.F. “Chemical portrait” of fullerene molecules. J Struct Chem 47, 593–599 (2006). https://doi.org/10.1007/s10947-006-0344-2
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DOI: https://doi.org/10.1007/s10947-006-0344-2