Catalytic Hydrogenation of Carbon Dioxide with Ammonia-Borane by Pincer-Type Phosphorus Compounds: Theoretical Prediction.
Two theoretically designed and one experimentally reported pincer-type phosphorus compounds are found to be active for the hydrogenation of carbon dioxide with ammonia-borane. DFT, ONIOM(CCSD(T):MP2), and CCSD(T) computational results demonstrated that the reaction occurs through phosphorus-ligand cooperative catalysis, which provides an unprecedented protocol for metal-free CO2conversion. The phosphorus compounds with the NNN ligand are more active than those with the ONO ligand. The planar conjugate ligand considerably improves the efficiency of the catalyst.
Department of Chemistry, Faculty of Science, Hokkaido University , North-10, West-8, Kita-ku, Sapporo 060-0810, Japan.
Guixiang
G
Zeng
Department of Chemistry, Faculty of Science, Hokkaido University , North-10, West-8, Kita-ku, Sapporo 060-0810, Japan.
Satoshi
S
Maeda
Department of Chemistry, Faculty of Science, Hokkaido University , North-10, West-8, Kita-ku, Sapporo 060-0810, Japan.
Tetsuya
T
Taketsugu
Fukui Institute for Fundamental Chemistry, Kyoto University , Takano-Nishihiraki-cho 34-4, Sakyo-ku, Kyoto 606-8103, Japan.
Shigeyoshi
S
Sakaki