Thermochemistry of Complex Formation of Endofullerene Li+@C-60 with the Triflate Ion

摘要

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+@C-60(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+@C-60, and the triflate anion in a vacuum and in chlorobenzene.