3 years ago

Thermodynamic Properties And Stability Of [B12hx(Cf3)12-X]2− Anion Compex

Thermodynamic Properties And Stability Of [B12hx(Cf3)12-X]2− Anion Compex
In this study the thermodynamic properties of the dodecahydro-closo-dodecaborate anion B12H12 2− and its fluorinated derivatives, namely, B12Hx(CF3)12-x 2− (x = 9–12), have been calculated at the B3LYP-D3/6-311++G∗∗ level of theory. The calculated gas-phase heats of formation indicate the high thermodynamic stability of B12H12 2− anion complexes in which the hydrogen atoms are substituted by trifluoromethyl groups. Herewith, this stability increases with the increasing number of CF3 groups. According to Gibbs energy calculations, the formation of the B12Hx(CF3)12-x 2− anion complex with the maximum degree of substitution (x = 9) is much more favorable than the formation of the initial anion complex B12H12 2− (x = 12). Therefore, it can be concluded that the introduction of fluorinated groups to the exo-environment of B12H12 2− has a thermodynamically stabilizing effect.

Publisher URL: www.sciencedirect.com/science

DOI: S2210271X17304711

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