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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: Open Access CRIS of the University of Bern

DOI: 10.48620/85426

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

Language: English

Topic: Organoboron and organosilicon chemistry

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

OpenAlex ID: W6910798975

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