Ab initio characterization of the flexural B3H8- anion found in the reversible dehydrogenation

作者：Olson Jared K; Boldyrev Alexander I^*

来源：Computational and Theoretical Chemistry, 2011, 967(1): 1-4.

DOI：10.1016/j.comptc.2011.04.011

• Hydrogen storage
• Flexural anion
• Photoelectron spectra
• Borohydrides
• B3H8-

It was recently shown that the B3H8- anion can be produced during the reversible dehydrogenation of Mg(BH4)(2) to Mg(B3H8)(2) in the solid under moderate conditions. In this letter we performed a global minimum search for the B3H8- anion and identified the global minimum structure and one low-lying saddle point structure, which explains the flexural behavior of this anion. Chemical bonding analysis performed by Adaptive Natural Density Partitioning method revealed that the B3H8- anion is a sigma-aromatic species. Calculated VDEs for the global minimum structure can help to interpret future anionic photoelectron spectroscopic study of this anion.

• 出版日期2011-7