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Updated: Oct 2, 2025

Supercritical Nitrogen Processing for the Purification of Reactive Porous Materials
Published on: May 15, 2015
Probing the Potential of Hitherto Unexplored Base-Stabilized Borylenes in Dinitrogen Binding
Felipe Fantuzzi1,2,3, Rubi Moral4, Rian D Dewhurst2,3
1School of Physical Sciences, Ingram Building, University of Kent, Park Wood Rd, Canterbury, CT2 7NH, UK.
Abstract:
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.
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