Chemical Physics Letters, Vol.538, 54-59, 2012
Solvent effects on reactivity properties of dicarba-closo-dodecarboranes isomers
In this Letter, a discussion on global reactivity indexes - electronic chemical potential (eta), chemical hardness (mu) and electrophilicity (omega) - 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 (eta decreases) and the mu increases comparing to gas phase values, indicating the charge transfer from solvent to the solute. (C) 2012 Elsevier B.V. All rights reserved.