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On the ability of zinc pyrrolidine complex to catalyze the synthesis of cyclic carbonates from carbon dioxide and epoxides: A mechanistic theoretical investigation

Abstract

The reaction mechanism for the synthesis of cyclic carbonates from carbon dioxide and epoxides catalyzed by zinc pyrrolidine complex has been elucidated by using density functional level of theory. The obtained potential energy surface shows as the recently proposed zinc complex is able to efficiently and selectively catalyze the formation of cyclic carbonate by using carbon dioxide. In the proposed mechanism, the reaction occurs in two steps: in the former, the epoxide cycle is activated by iodide nucleophile while in the second one carbon dioxide is inserted into the oxy-anion species in order to form the cyclic carbonate. The rate determining state results to be the epoxide opening process which requires 31.6 kcal mol-1. The entire reaction results to be exergonic by 11.8 kcal mol-1. Comparison with the uncatalyzed process reveals as the presence of the co-catalyst and catalyst contribute not only to lower the activation energy but also to determine the regioselectivity.

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Publication details

The article was received on 05 May 2017, accepted on 13 Jun 2017 and first published on 13 Jun 2017


Article type: Paper
DOI: 10.1039/C7DT01642E
Citation: Dalton Trans., 2017, Accepted Manuscript
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    On the ability of zinc pyrrolidine complex to catalyze the synthesis of cyclic carbonates from carbon dioxide and epoxides: A mechanistic theoretical investigation

    T. Marino, F. Ponte, G. Mazzone, E. Sicilia, M. Toscano and N. Russo, Dalton Trans., 2017, Accepted Manuscript , DOI: 10.1039/C7DT01642E

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