Hirshfeld Atom Refinement (HAR) and Complementary Bonding Analysis of Lithium <i>m</i>‐Terphenylhydridoborates Containing B−H⋅⋅⋅Li Linkages
The synthesis and characterization of the lithium m-terphenylhydridoborates [Li(2,6-Mes<sub>2</sub>C<sub>6</sub>H<sub>3</sub>)BH<sub>3</sub>]<sub>2</sub> (1), Li(2,6-Mes<sub>2</sub>C<sub>6</sub>H<sub>3</sub>)<sub>2</sub>BH<sub>2</sub> (2) and Li(OEt<sub>2</sub>)(2,6-Mes<sub>2</sub>C<sub>6</sub>H<sub>3</sub>)<sub>2</sub>BH<sub>2</sub> (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.
Authors
- Daniel Duvinage (ORCID: https://orcid.org/0000-0002-9387-7172)
- Stefan Mebs (ORCID: https://orcid.org/0000-0003-2877-3577)
- Jens Beckmann (ORCID: https://orcid.org/0000-0002-8548-1821)
- Lorraine A. Malaspina (ORCID: https://orcid.org/0000-0002-8281-4264)
- Emanuel Hupf (ORCID: https://orcid.org/0000-0003-0121-7554)
- Simon Grabowsky (ORCID: https://orcid.org/0000-0002-3377-9474)
Institutions
- University of Bern (CH)
- University of Bremen (DE)
- Freie Universität Berlin (DE)
Publication Details
- Journal
- Chemistry - A European Journal
- Published
- 2024-10-16
- DOI
- https://doi.org/10.1002/chem.202403218
- Citations
- 3
- Primary Topic
- Crystallography and molecular interactions
- Type
- article
- Field-Weighted Citation Impact
- 1.33
Funders
- Deutsche Forschungsgemeinschaft