Physical Sciences and Mathematics Commons^™

Boron-Made N2: Realization Of A B≡B Triple Bond In The B2al3− Cluster, Nikita Fedik, Chaonan Mu, Ivan A. Popov, Wei Wang, Jie Wang, Haopeng Wang, Kit H. Bowen, Alexander I. Boldyrev, Xinxing Zhang

Chemistry and Biochemistry Faculty Publications

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 …