loading page

H2 effect in Cr/PNP-catalyzed ethylene tetramerization: a DFT study
  • +1
  • Fangqian Yin,
  • Tingchun Zhu,
  • Bin Li,
  • Le Zhang
Fangqian Yin
Handan College
Author Profile
Tingchun Zhu
Handan College
Author Profile
Bin Li
Handan College
Author Profile
Le Zhang
Handan College
Author Profile

Abstract

It is well noticed that hydrogen promotes catalyst activity in Cr/PNP-catalyzed ethylene tetramerization, but the mechanism of this boost is unclear. A density functional theory (DFT) study devoted to exploring this effect was conducted, and conformation changes were carefully taken into consideration to build a clear reaction pathway. Three components in the catalytic cycle was examined in detail: the production of 1-hexene from the metallacycloheptane, the production of 1-octene from metallacyclononane, and the formation of active center on the catalyst. The result indicates that the formation of active center on the catalyst becomes more favorable upon imposition of hydrogen, where hydrogen function as a second ligand. This easing effect could be the key factor leading to the outperformed catalyst activity.

Peer review status:IN REVISION

24 Dec 2020Submitted to International Journal of Quantum Chemistry
24 Dec 2020Submission Checks Completed
24 Dec 2020Assigned to Editor
15 Jan 2021Reviewer(s) Assigned
15 Jan 2021Review(s) Completed, Editorial Evaluation Pending
15 Jan 2021Editorial Decision: Revise Minor
26 Jan 20211st Revision Received
27 Jan 2021Submission Checks Completed
27 Jan 2021Assigned to Editor
27 Jan 2021Reviewer(s) Assigned
24 Feb 2021Review(s) Completed, Editorial Evaluation Pending
24 Feb 2021Editorial Decision: Revise Major