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Stabilization of Diborynes versus Destabilization of Diborenes by Coordination of Lewis Bases: Unravelling the Dichotomy.
- Source :
-
Chemistry (Weinheim an der Bergstrasse, Germany) [Chemistry] 2024 Feb 07; Vol. 30 (8), pp. e202303185. Date of Electronic Publication: 2023 Dec 15. - Publication Year :
- 2024
-
Abstract
- We have quantum chemically investigated the boron-boron bonds in B <subscript>2</subscript> , diborynes B <subscript>2</subscript> L <subscript>2</subscript> , and diborenes B <subscript>2</subscript> H <subscript>2</subscript> L <subscript>2</subscript> (L=none, OH <subscript>2</subscript> , NH <subscript>3</subscript> ) using dispersion-corrected relativistic density functional theory at ZORA-BLYP-D3(BJ)/TZ2P. B <subscript>2</subscript> has effectively a single B-B bond provided by two half π bonds, whereas B <subscript>2</subscript> H <subscript>2</subscript> has effectively a double B=B bond provided by two half π bonds and one σ 2p-2p bond. This different electronic structure causes B <subscript>2</subscript> and B <subscript>2</subscript> H <subscript>2</subscript> to react differently to the addition of ligands. Thus, in B <subscript>2</subscript> L <subscript>2</subscript> , electron-donating ligands shorten and strengthen the boron-boron bond whereas, in B <subscript>2</subscript> H <subscript>2</subscript> L <subscript>2</subscript> , they lengthen and weaken the boron-boron bond. The aforementioned variations in boron-boron bond length and strength become more pronounced as the Lewis basicity of the ligands L increases.<br /> (© 2023 The Authors. Chemistry - A European Journal published by Wiley-VCH GmbH.)
Details
- Language :
- English
- ISSN :
- 1521-3765
- Volume :
- 30
- Issue :
- 8
- Database :
- MEDLINE
- Journal :
- Chemistry (Weinheim an der Bergstrasse, Germany)
- Publication Type :
- Academic Journal
- Accession number :
- 37870211
- Full Text :
- https://doi.org/10.1002/chem.202303185