Document Type


Journal/Book Title

Chemistry: A European Journal

Publication Date



Wiley-VCH Verlag GmbH & Co. KGaA

Award Number

NSF, Division of Chemistry (CHE) 1664379


NSF, Division of Chemistry (CHE)





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Last Page



Until now, all B≡B triple bonds have been achieved by adopting two ligands in the L→B≡B←L manner. Herein, we report an alternative route of designing the B≡B bonds based on the assumption that by acquiring two extra electrons, an element with the atomic number Z can have properties similar to those of the element with the atomic number Z+2. Specifically, we show that due to the electron donation from Al to B, the negatively charged B≡B kernel in the B2Al3− cluster mimics a triple N≡N bond. Comprehensive computational searches reveal that the global minimum structure of B2Al3− exhibits a direct B–B distance of 1.553 Å, and its calculated electron vertical detachment energies are in excellent agreement with the corresponding values of the experimental photoelectron spectrum. Chemical bonding analysis revealed one σ and two π bonds between the two B atoms, thus confirming a classical textbook B≡B triple bond, similar to that of N2.


This is the peer reviewed version of the following article: Fedik, Nikita, et al. “Boron-Made N2: Realization of a B≡B Triple Bond in the B2Al3− Cluster.” Chemistry – A European Journal, vol. 26, no. 36, John Wiley & Sons, Ltd, June 2020, pp. 8017–21, doi:10.1002/chem.202001159 which has been published in final form at This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions.

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