title: Mechanistic insight into the CO2 capture by amidophosphoranes: interplay of the ring strain and the trans influence determines the reactivity of the frustrated Lewis pairs.
abstract: CO2 capture has attracted increasing attention owing to its contribution to global warming and climate change as a greenhouse gas. As an alternative strategy to transition-metal-based chemistry and catalysis, frustrated Lewis pairs have been developed to sequester CO2 efficiently under mild conditions. However, the mechanism of CO2 sequestration with amidophosphoranes remains unclear. Herein, we present a thorough density functional theory study on a series of amidophosphoranes. Our results reveal that the interplay of the ring strain and the trans influence determines the reactivities, thus opening a new avenue to the design of frustrated Lewis pairs for CO2 capture.
authors.affiliation: State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005 (P.R. China), Fax: (+86) 592-2183047; Lab of Computational Chemistry and Drug Design, Laboratory of Chemical Genomics, Peking University Shenzhen Graduate School, Shenzhen 518055 (P.R. China). jun.zhu@xmu.edu.cn.
authors.forename: Jun
authors.initials: J
authors.lastname: Zhu
authors.forename: Ke
authors.initials: K
authors.lastname: An
mesh_terms: D002245:Carbon Dioxide / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D009943:Organophosphorus Compounds / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: D009943:Organophosphorus Compounds; D002245:Carbon Dioxide
keywords: amidophosphoranes; carbon dioxide; density functional calculations; frustrated Lewis pairs; reaction mechanisms