Abstract
We have quantum chemically investigated the boron-boron bonds in B2, diborynes B2L2, and diborenes B2H2L2 (L=none, OH2, NH3) using dispersion-corrected relativistic density functional theory at ZORA-BLYP-D3(BJ)/TZ2P. B2 has effectively a single B−B bond provided by two half π bonds, whereas B2H2 has effectively a double B=B bond provided by two half π bonds and one σ 2p–2p bond. This different electronic structure causes B2 and B2H2 to react differently to the addition of ligands. Thus, in B2L2, electron-donating ligands shorten and strengthen the boron-boron bond whereas, in B2H2L2, 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.
Original language | English |
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Article number | e202303185 |
Pages (from-to) | 1-8 |
Number of pages | 8 |
Journal | Chemistry - A European Journal |
Volume | 30 |
Issue number | 8 |
Early online date | 23 Oct 2023 |
DOIs | |
Publication status | Published - Feb 2024 |
Bibliographical note
Publisher Copyright:© 2023 The Authors. Chemistry - A European Journal published by Wiley-VCH GmbH.
Funding
We thank the Netherlands Organization for Scientific Research (NWO) for its support. This work was carried out on the Dutch national e-infrastructure with the support of SURF Cooperative. M.S. is grateful to financial support from the Spanish Ministerio de Ciencia e Innovación (project PID2020-113711GB-I00) and the Catalan Conselleria de Recerca i Universitats of the Generalitat de Catalunya (project 2021SGR623). D.E.T.G. thanks CONACyHT for a PhD fellowship (822937). Open access funding provided by the University of Girona. We thank the Netherlands Organization for Scientific Research (NWO) for its support. This work was carried out on the Dutch national e‐infrastructure with the support of SURF Cooperative. M.S. is grateful to financial support from the Spanish Ministerio de Ciencia e Innovación (project PID2020‐113711GB‐I00) and the Catalan Conselleria de Recerca i Universitats of the Generalitat de Catalunya (project 2021SGR623). D.E.T.G. thanks CONACyHT for a PhD fellowship (822937). Open access funding provided by the University of Girona.
Funders | Funder number |
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Catalan Conselleria de Recerca i Universitats | |
SURF Cooperative | |
Universitat de Girona, Institut d'Ecologia Aquatica | |
Generalitat de Catalunya | 822937, 2021SGR623 |
Nederlandse Organisatie voor Wetenschappelijk Onderzoek | |
Ministerio de Ciencia e Innovación | PID2020‐113711GB‐I00 |
Keywords
- Bond theory
- Boron
- Density functional calculations
- Energy decomposition analysis
- Multiple boron-boron bonds