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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