The Relationship of the Energy of Interaction of Alkali Metal Cations with an Aprotic Solvent Molecule with Quantum Topological Electron Density Characteristics

详细

The optimal geometry and wave functions of the complexes [M(Solv)]⁺ (M = Li, Na, K; Solv is an aprotic solvent molecule) were calculated and the topological characteristics of the electron density distribution at the (3,–1) critical points (CP) of ion–molecule bonds were analyzed by the density functional theory in the B3LYP/6-31+G(d, p) approximation. The parametric dependences for the energy of ion–molecule bonds in terms of the local kinetic and potential electron energy densities at the bond CTs were proposed.