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Russian Journal of General Chemistry

, Volume 88, Issue 11, pp 2335–2338 | Cite as

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

  • G. P. MikhailovEmail author
Article
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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.

Keywords

thermochemistry endofullerene Li+@C60 triflate ion QTAIM analysis 

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Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  1. 1.Ufa State Aviation Technical UniversityUfa, BashkortostanRussia

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