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s2 lone pair-driven formation of a 3-center 4-electron (3c-4e) Mg-B-Mg dative bond in neutral Mg(BH3)Mg
Iwona Anusiewicz1, Sylwia Freza1, Piotr Skurski1,2
1Laboratory of Quantum Chemistry, Faculty of Chemistry, University of Gdańsk, Wita Stwosza 63, 80-308 Gdańsk, Poland. piotr.skurski@ug.edu.pl.
Abstract:
We report a three-center four-electron (3c-4e) Mg-B-Mg dative bond in the Mg(BH3)Mg molecule. This bonding motif, involving the simultaneous donation of two s2 lone pairs-each from a different Mg atom-to the BH3 fragment, is uncommon and supported by NBO analysis and ab initio calculations.
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