CO, CO 2 and CS 2 activation by divalent ytterbium hydrido complexes.

Xianghui ShiThayalan RajeshkumarLaurent Maron Jianhua Cheng

Published in: Chemical communications (Cambridge, England) (2022)

Treatment of a divalent ytterbium hydride complex [(Tp Ad,iPr )Yb(H)(THF)] (Tp Ad,iPr = hydrotris(3-adamantyl-5-isopropyl-pyrazolyl)borate) (1) with CO, CO 2 and CS 2 resulted in the formation of a divalent ytterbium ethenediolate complex [(Tp Ad,iPr )Yb] 2 ( cis -OCHCHO) (2), a formate complex [(Tp Ad,iPr )Yb(κ 2 -O 2 CH)(THF)] (3), and a trivalent ytterbium ethenetetrathiolate complex [(Tp Ad,iPr )Yb III ] 2 (C 2 S 4 ) (4), respectively. DFT calculations were carried out to elucidate the reaction profiles of complexes 3 and 4.

Keyphrases

energy transfer
density functional theory
molecular dynamics
molecular docking
molecular dynamics simulations
room temperature
replacement therapy