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Boron‐Made N 2 : Realization of a B≡B Triple Bond in the B 2 Al 3 − Cluster
Author(s) -
Fedik Nikita,
Mu Chaonan,
Popov Ivan A.,
Wang Wei,
Wang Jie,
Wang Haopeng,
Bowen Kit H.,
Boldyrev Alexander I.,
Zhang Xinxing
Publication year - 2020
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.202001159
Subject(s) - triple bond , cluster (spacecraft) , boron , crystallography , chemical bond , electron , realization (probability) , atomic physics , bond length , chemistry , physics , crystal structure , nuclear magnetic resonance , double bond , nuclear physics , quantum mechanics , mathematics , computer science , statistics , programming language
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 B 2 Al 3 − cluster mimics a triple N≡N bond. Comprehensive computational searches reveal that the global minimum structure of B 2 Al 3 − 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 N 2 .