A strategy for developing metal-free hydrogenation catalysts: a DFT proof-of-principle study. Issue 23 (24th May 2018)

• Record Type: Journal Article
• Authors: Liu, Zheyuan; Guo, Jiandong; Lu, Yu; Hu, Wenping; Dang, Yanfeng; Wang, Zhi-Xiang
• Is Part Of: Dalton transactions. Volume 47:Issue 23(2018)
• Page Start: 7709
• Page End: 7714
• Publication Date: 2018-05-24
• Subjects: Chemistry, Inorganic -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Chemistry, Inorganic -- Periodicals; 546.05
• DOI: 10.1039/c8dt01619d
• Languages: English
• ISSNs: 1477-9226

Abstract

Abstract : Using DFT computations, a metal-free strategy has been formulated to activate hydrogen reversibly and to construct hydrogenation catalysts, calling for experimental realizations. Abstract : We computationally formulated a metal-free strategy to construct bifunctional active sites for reversible H2 activation, using a N-centered group as a Lewis basic site and a P V -centered group as a Lewis acidic site. By embedding the active sites into five-membered and 6-membered rings, we designed a series of molecules, some of which have feasible kinetic barriers to perform catalytic hydrogenation, calling for experimental realizations.