Work

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

Year: 2024

Type: article

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.

Source: Chemistry - A European Journal

DOI: 10.1002/chem.202403218

Authors: Daniel Duvinage, Lorraine A. Malaspina, Stefan Mebs, Simon Grabowsky, Emanuel Hupf, Jens Beckmann

Institutions: University of Bremen, University of Bern, Freie Universität Berlin

Language: English

Topic: Organoboron and organosilicon chemistry

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Estimated APC paid: $4,640

Funder: Deutsche Forschungsgemeinschaft