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

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.