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

Corresponding Author:[email protected]

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Tingchun Zhu
Handan College
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Bin Li
Handan College
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Le Zhang
Handan College
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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.
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
06 Mar 20212nd Revision Received
10 Mar 2021Submission Checks Completed
10 Mar 2021Assigned to Editor
10 Mar 2021Reviewer(s) Assigned
21 Mar 2021Review(s) Completed, Editorial Evaluation Pending
22 Mar 2021Editorial Decision: Revise Minor
23 Mar 20213rd Revision Received
24 Mar 2021Assigned to Editor
24 Mar 2021Submission Checks Completed
24 Mar 2021Reviewer(s) Assigned
24 Mar 2021Review(s) Completed, Editorial Evaluation Pending
24 Mar 2021Editorial Decision: Accept