Quantum-chemical simulation of the C60 fullerenes interaction with allyl chloride vinyl-type model growth radicals

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Abstract

Stepwise fourfold addition reactions of vinyl chloride type of allyl chloride growth radicals to fullerene C60 leading to formation of adduct’s almost all possible types have been considered. The reactions product structures have been analyzed and the thermal characteristics, such as thermal effects and enthalpies of activation, have been calculated. At the radical-initiated interaction of allyl chloride and fullerene C60, up to three allyl chloride growth radicals’ addition is possible. In this case, the trisadducts are stable allyl type radicals, which can attach a fourth allyl chloride radical to form molecular products.

About the authors

D. R. Diniakhmetova

Ufa Federal Research Centre of the Russian Academy of Sciences

Author for correspondence.
Email: diniakhmetova@rambler.ru

Ufa Institute of Chemistry

Russian Federation, Ufa

S. V. Kolesov

Ufa Federal Research Centre of the Russian Academy of Sciences

Email: diniakhmetova@rambler.ru

Ufa Institute of Chemistry

Russian Federation, Ufa

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