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- W608719169 abstract "Reactions of dimethyl carbonate with primary amines resulting in carbamates are important step of phosgene-free method for producing of isocyanates. Isocyanates are monomers to produce large scale polymers. Many questions about the mechanism of reactions of dimethyl carbonate with primary amines are unknown. In this study a structure of Zn4O4 cluster and mechanism of the reaction between dimethyl carbonate and methyl amine on Zn4O4 cluster have been investigated theoretically. Thermodynamics parameters have been described at wB97XD/6-311++G(df,p), M06/6-311++G(df,p) and PBE1PBE/6-311++G(df,p) levels. The calculations show that the participating in the reaction of ZnO cluster noticeably reduce the energy barrier compared with non-catalytic reaction. All conversions occur through cyclic late transition states. Using the hydrogen-bonded complexes of methylamine with methanol as well as methylamine itself in the reaction was also shown to lower the activation barrier." @default.
- W608719169 created "2016-06-24" @default.
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- W608719169 date "2015-09-01" @default.
- W608719169 modified "2023-10-02" @default.
- W608719169 title "Computational study of the reaction of dimethyl carbonate with methyl amine on Zn4O4 cluster" @default.
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- W608719169 doi "https://doi.org/10.1016/j.comptc.2015.05.004" @default.
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