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Quantum Chemical Study of Mechanisms of the Reaction of Cyclohexyl Phenyl Sulfide with Water

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Chemistry and Technology of Fuels and Oils Aims and scope

Some possible reactions of cyclohexyl phenyl sulfide with water are examined. Cyclohexyl phenyl sulfide was chosen as a model compound of heavy oils. Quantumchemical calculations of the difference in the energy of the products and reagents and the energy barrier of the reactions are performed and the temperature dependence of the change in Gibbs energy free energy is determined. It is shown that the data obtained using the density functional theory agree with the experimental data and could be used for more detailed study of the mechanisms of aquathermolysis reactions, including catalytic effects.

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This work was carried out with a subsidy provided by state support for Kazan Federal University with the aim of improving its competitiveness among the world’s leading science and teaching centers.

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Authors and Affiliations

  1. Kazan (Volga Region) Federal University, Kazan, Russia

    Yu. V. Lysogorskii & R. M. Aminova

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  1. Yu. V. Lysogorskii
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  2. R. M. Aminova
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Correspondence to Yu. V. Lysogorskii.

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Translated from Khimiya i Tekhnologiya Topliv i Masel, No. 1, pp. 67 – 68, January– February, 2015.

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Lysogorskii, Y.V., Aminova, R.M. Quantum Chemical Study of Mechanisms of the Reaction of Cyclohexyl Phenyl Sulfide with Water. Chem Technol Fuels Oils 51, 113–116 (2015). https://doi.org/10.1007/s10553-015-0582-0

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  • DOI: https://doi.org/10.1007/s10553-015-0582-0

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