Organic Chemistry: Current Research
Open Access

Computational study of a self-activate Psbp-Pt Catalyzed -Enyne Cycloisomerization: The role of a novel Pincer ligand

24^th Global Organic & Inorganic Chemistry Conference

July 18-19, 2018 | Atlanta, USA

Beilei Jiang and Li Dang

Department of Chemistry Southern University of Science and Technology, China

Posters & Accepted Abstracts: Organic Chem Curr Res

Abstract :

Antimony pincer ligands have attracted widely attention in transition metal complexes due to its non-innocent and stability in the presence of oxygen and water compared with other pincer ligands1. A newly designed PSbP-Pt complex has been used to catalyze the 1,6-enyne cycloisomerization at mild condition2. In this work, the detailed reaction mechanism was studied by density functional theory (DFT) and found that PSbP-Pt+ could be the catalytic active species instead of PSbP-Pt since the energy difference between HOMO of 1,6-enyne with LUMO of PSbP-Pt is larger than that of of PSbP-Pt+(Figure 1). Another similar pincer ligand PNP was also studied and found PNP-Pt+ is more difficult to be formed than PSbP-Pt+. PSbP-Pt is proposed to be a self-activate system, whereas PNP-Pt need to be activated by a Lewis acid (Figure 1).