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• W2018804027 abstract "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." @default.
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• W2018804027 date "2012-06-01" @default.
• W2018804027 modified "2023-10-14" @default.
• W2018804027 title "Solvent effects on reactivity properties of dicarba-closo-dodecarboranes isomers" @default.
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• W2018804027 doi "https://doi.org/10.1016/j.cplett.2012.04.033" @default.
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