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Probing the Potential of Hitherto Unexplored Base-Stabilized Borylenes in Dinitrogen Binding

Fantuzzi, Felipe, Moral, Rubi, Dewhurst, Rian D., Braunschweig, Holger, Phukan, Ashwini K. (2022) Probing the Potential of Hitherto Unexplored Base-Stabilized Borylenes in Dinitrogen Binding. Chemistry - A European Journal, 28 (21). Article Number e202104123. ISSN 0947-6539. (doi:10.1002/chem.202104123) (Access to this publication is currently restricted. You may be able to access a copy if URLs are provided) (KAR id:96273)

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Computational investigations were carried out to probe the potential of several dicoordinate, singly base-stabilized borylenes of the form [L→BR] (L=neutral Lewis base) in dinitrogen binding. The calculated reaction free energies and activation barriers associated with the formation of mono- and diborylene-N2 adducts suggest the presence of thermally surmountable kinetic barriers towards their possible isolation. Our results show that the exergonicity of dinitrogen activation and fixation is linearly dependent on the natural charge at the boron center, which can be tuned to design novel boron-based compounds with potential applications to small-molecule activation. EDA-NOCV analysis reveals strong binding of dinitrogen to these base-stabilized borylenes.

Item Type: Article
DOI/Identification number: 10.1002/chem.202104123
Subjects: Q Science
Divisions: Divisions > Division of Natural Sciences > Chemistry and Forensics
Depositing User: Felipe Fantuzzi
Date Deposited: 17 Aug 2022 21:53 UTC
Last Modified: 24 Oct 2023 14:27 UTC
Resource URI: (The current URI for this page, for reference purposes)

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