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Theoretical Study of the Solvent Effect on the Methyltrioxorhenium/Hydrogen Peroxide System

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Abstract

The effect of solvent on the stability and reactivity of methyltrioxorhenium (MTO) for activation of hydrogen peroxide (H2O2) was investigated theoretically. The possible geometries for all Re complexes present in this system, MTO, monoperoxo complexes [A: MeReO2(η 2–O2) and A·H 2 O: MeReO2(η 2–O2)(H2O)], and bisperxo complexes [B: MeReO(η 2–O2)2 and B·H 2 O: MeReO(η 2–O2)2(H2O)] were calculated. Based on the theoretical calculations, species A lacks coordinated water while species B·H 2 O definitely has water coordinated to the Re. The changes of thermodynamic parameters (ΔH and ΔG) for six reactions in the MTO/H2O2, system including formation of mono- and bisperoxo complexes, were determined.

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Acknowledgments

Financial support of the Islamic Azad University, Shiraz Branch, Iran is gratefully acknowledged. We thank Dr. A. Mohajeri for helpful suggestions.

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Authors and Affiliations

  1. Department of Chemistry, Islamic Azad University, Shiraz Branch, 71993-37635, Shiraz, Iran

    Fatemeh Niroomand Hosseini

  2. Department of Chemistry, College of Sciences, Shiraz University, 71454, Shiraz, Iran

    S. Masoud Nabavizadeh

  3. Department of Chemistry, University of Isfahan, 81746-73441, Isfahan, Iran

    Gholamhassan Azimi

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  1. Fatemeh Niroomand Hosseini
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  2. S. Masoud Nabavizadeh
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  3. Gholamhassan Azimi
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Correspondence to Fatemeh Niroomand Hosseini or S. Masoud Nabavizadeh.

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Hosseini, F.N., Nabavizadeh, S.M. & Azimi, G. Theoretical Study of the Solvent Effect on the Methyltrioxorhenium/Hydrogen Peroxide System. J Solution Chem 42, 2137–2148 (2013). https://doi.org/10.1007/s10953-013-0101-z

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