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Thermochemistry of Complex Formation of Endofullerene Li+@C60 with the Triflate Ion

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Abstract

The density functional theory method at the M06-2X/6-31G(d,p) level was used to calculate the optimal geometry and thermodynamic parameters of formation of the Li+CF3SO3− and Li+@C60(CF3SO3−) ion pairs, as well as topological characteristics of the electron density distribution in the critical point (3,‒1) of bonds between lithium cation endofullerene Li+@C60, and the triflate anion in a vacuum and in chlorobenzene.

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Authors and Affiliations

  1. Ufa State Aviation Technical University, ul. K. Marksa 12, Ufa, Bashkortostan, 450008, Russia

    G. P. Mikhailov

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  1. G. P. Mikhailov
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Correspondence to G. P. Mikhailov.

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Dedicated to the 115th anniversary of B.A. Arbuzov’s birth

Original Russian Text © G.P. Mikhailov, 2018, published in Zhurnal Obshchei Khimii, 2018, Vol. 88, No. 11, pp. 1858–1861.

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Mikhailov, G.P. Thermochemistry of Complex Formation of Endofullerene Li+@C60 with the Triflate Ion. Russ J Gen Chem 88, 2335–2338 (2018). https://doi.org/10.1134/S1070363218110142

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  • DOI: https://doi.org/10.1134/S1070363218110142

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