s<sup>2</sup> lone pair-driven formation of a 3-center 4-electron (3c-4e) Mg–B–Mg dative bond in neutral Mg(BH<sub>3</sub>)Mg
We report a three-center four-electron (3c-4e) Mg-B-Mg dative bond in the Mg(BH<sub>3</sub>)Mg molecule. This bonding motif, involving the simultaneous donation of two s<sup>2</sup> lone pairs-each from a different Mg atom-to the BH<sub>3</sub> fragment, is uncommon and supported by NBO analysis and <i>ab initio</i> calculations.
Authors
- Iwona Anusiewicz (ORCID: https://orcid.org/0000-0002-7506-8427)
- Sylwia Freza (ORCID: https://orcid.org/0000-0001-5520-3911)
- Piotr Skurski (ORCID: https://orcid.org/0000-0002-2091-6193)
Institutions
- University of Gdańsk (PL)
- Gdańska Wyższa Szkoła Humanistyczna (PL)
Publication Details
- Journal
- Physical Chemistry Chemical Physics
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d5cp01653c
- Primary Topic
- Hydrogen Storage and Materials
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Ministerstwo Edukacji i Nauki