Topological characterisation of intermolecular lithium bonding

Abstract Bader’s atoms in molecules topological theory was employed to analyse the B3LYP/6-311++G(3d2f,3p2d) electron distributions of several adducts that contain LiF. The results indicate significant differences between lithium bonding (LB) and hydrogen bonding (HB): (i) in spite of their larger stability, the charge density at the intermolecular critical points of LB complexes is about half of its value in the corresponding HB complexes, suggesting a dominant role of electrostatic interactions in the former; (ii) the Li atom in LB compounds is more shared between the base atom and the attached fluorine than hydrogen in HB complexes; and (iii) the Li atom gains electron charge from the hydrogens in all the complexes here studied, undergoing energetic stabilisation.

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