Copper(I) catalyzed CO2 transformation: a density functional theory investigation

Publication date: Available online 6 February 2020Source: Computational and Theoretical ChemistryAuthor(s): Mengyu Qi, Chuankai Tang, Zhong-jun Zhou, Fang MaAbstractA new Cu(I) catalyzed CO2 transformation is investigated by using density functional theory. The new copper-catalyzed CO2 transformation utilizes the negative ions H-/OH- of the complex CuH/CuOH with the ligand 6,6’’-bis(2,4,6-trimethylanilido) terpyridine (H2TpyNMes), unlike the conventional coordination of CO2 to Cu. We find that the inactive CO2 can react with negative ions H-/OH- through a nucleophilic reaction to obtain respective product HCOOH/H2CO3, and the predicted rate-determining free energy barriers are 8.38 and 24.31 kcal/mol for negative ions H- and OH-, respectively. We expect that this work can provide an alternative of the CO2 transformation.Graphical abstract
Source: Computational and Theoretical Chemistry - Category: Chemistry Source Type: research
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