A mechanistic study and computational prediction of iron, cobalt and manganese cyclopentadienone complexes for hydrogenation of carbon dioxide. Issue 84 (7th September 2016)

• Record Type: Journal Article
• Authors: Ge, Hongyu; Chen, Xiangyang; Yang, Xinzheng
• Is Part Of: Chemical communications. Volume 52:Issue 84(2016)
• Page Start: 12422
• Page End: 12425
• Publication Date: 2016-09-07
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1039/c6cc05069g
• Languages: English
• ISSNs: 1359-7345

Abstract

Abstract : A series of cobalt and manganese cyclopentadienone complexes are proposed and examined computationally as promising catalysts for hydrogenation of CO2 . Abstract : A series of cobalt and manganese cyclopentadienone complexes are proposed and examined computationally as promising catalysts for hydrogenation of CO2 to formic acid with total free energies as low as 20.0 kcal mol −1 in aqueous solution. Density functional theory study of the newly designed cobalt and manganese complexes and experimentally reported iron cyclopentadienone complexes reveals a stepwise hydride transfer mechanism with a water or a methanol molecule assisted proton transfer for the cleavage of H2 as the rate-determining step.