Design and Synthesis of Novel Dual-Functional Protic Ionic Liquids with a Superior High CO Absorption Efficiency.

As a predictive tool, quantum chemical calculations can be used to design protic ionic liquids (PILs) and predict the result. By adding anionic negative potential sites, two dual-functional PILs diethylenetriamine-barbituric acid [CHN][CHNO] and diethylenetriamine-ethylenolactonium [CHN][CHNO] were designed. The simulation results indicated that multisite absorption of anions and cations resulted in an expected absorption ratio exceeding 3:1 (mol CO:mol ILs).

Insight into the dual action mechanism of 3V-PPh polymers as carriers and ligands in the Rh/3V-PPh heterogeneous catalytic hydroformylation of ethylene to propionaldehyde.

An experimentally confirmed porous vinyl-functionalized PPh (3V-PPh) polymer-supported Rh-based catalyst exhibits the significant advantages of high activity, high stability, and easy separation in the synthesis of propionaldehyde, which fundamentally solves the problem of Rh precious-metal loss. In this paper, the microscopic mechanism and electronic structure characteristics of two kinds of cross-linked 3V-PPh polymer-supported Rh-based catalyst were studied by means of quantum chemistry (QC). With 3V-PPh as the carrier, stable adsorption configurations of Rh and 3V-PPh were investigated, and the results showed that Rh and P had the strongest effects, while the vinyl group enhanced the adsorption strength of Rh.