QTAIM Analysis of Mono-Hydroxy Derivatives of closo-Borate Anions [BnHn– 1OH]2– (n = 6, 10, 12)
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DOI: 10.1134/s0036023619140031
Abstract: This theoretical study focused on the structure of mono-hydroxy derivatives of closo-borate anions and nature of bonding interactions in these species. DFT calculations at the ωB97X-D3/6-31++G(d,p) level of theory have been performed and B–B, B–H,… read more here.
Keywords: hydroxy derivatives; closo borate; anions bnhn; borate anions ... See more keywords