Solvent effects on reactivity properties of dicarba-closo-dodecarboranes isomers

In this Letter, a discussion on global reactivity indexes – electronic chemical potential (μ), chemical hardness (η) and electrophilicity (ω) – for dicarba-closo-dodecarboranes isomers, in gas phase and aqueous solution is reported. A sequential Monte Carlo/quantum mechanics methodology (S-MC/QM) was used in simulations. The results obtained showed the solvent must be considered on reactivity properties of the studied compounds. Generally, the solvated isomers become softer (η decreases) and the μ increases comparing to gas phase values, indicating the charge transfer from solvent to the solute.