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Theoretical study of transesterification of diethyl carbonate with methanol catalyzed by base and Lewis acid

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Abstract

A detailed study of mechanism of the reaction transesterification of diethyl carbonate with methanol as a model reaction of chemical recycling of polycarbonate waste has been investigated theoretically. Thermodynamics parameters have been described at B3LYP/6-311++G(df,p) level. The calculations show that in the case on non-catalytic reaction the presence of hydrogen-bonded methanol cluster can noticeably reduce the energy barrier. This complex possesses higher electron–donor and acid–base properties than free alcohol molecules, thus increasing the activity of complexes in the reaction. The calculations show that the catalysis by sodium methylate is much more preferable than the catalysis with zinc acetate.

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  1. Kazan National Research Technological University, Republic of Tatarstan, Russian Federation

    Alexander Y. Samuilov & Yakov D. Samuilov

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Samuilov, A.Y., Samuilov, Y.D. Theoretical study of transesterification of diethyl carbonate with methanol catalyzed by base and Lewis acid. Theor Chem Acc 138, 24 (2019). https://doi.org/10.1007/s00214-018-2411-0

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