Hirshfeld Atom Refinement (HAR) and Complementary Bonding Analysis of Lithium m-Terphenylhydridoborates Containing B−H⋅⋅⋅Li Linkages

Abstract

The synthesis and characterization of the lithium m-terphenylhydridoborates [Li(2,6-Mes2C6H3)BH3]2 (1), Li(2,6-Mes2C6H3)2BH2 (2) and Li(OEt2)(2,6-Mes2C6H3)2BH2 (3) are reported. Hirshfeld Atom Refinement (HAR) of the experimentally obtained molecular structures by single-crystal X-ray crystallography allowed the determination of the exact positions of the hydrogen atoms. The bond situations of the various B−H⋅⋅⋅Li linkages were investigated by a complementary bonding analysis using various methods including atoms in molecules (AIM), electron localizability indicator (ELI−D), non-covalent interaction (NCI) index and the compliance matrix.