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- W1968454975 abstract "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 σ-aromatic species. Calculated VDEs for the global minimum structure can help to interpret future anionic photoelectron spectroscopic study of this anion." @default.
- W1968454975 created "2016-06-24" @default.
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- W1968454975 date "2011-07-01" @default.
- W1968454975 modified "2023-09-27" @default.
- W1968454975 title "Ab initio characterization of the flexural anion found in the reversible dehydrogenation" @default.
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- W1968454975 doi "https://doi.org/10.1016/j.comptc.2011.04.011" @default.
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