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H 2 promoting effect in Cr/ PNP ‐catalyzed ethylene tetramerization: A density functional theory study
Author(s) -
Yin Fangqian,
Zhu Tingchun,
Dong Chunhua,
Li Bin,
Zhang Le
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26667
Subject(s) - ethylene , catalysis , chemistry , density functional theory , hydrogen , catalytic cycle , ligand (biochemistry) , photochemistry , computational chemistry , organic chemistry , biochemistry , receptor
It is well known that hydrogen promotes catalyst activity in Cr/PNP‐catalyzed ethylene tetramerization, but the mechanism of this effect is unclear. A density functional theory (DFT) study was conducted to explore this effect, and conformation changes were carefully taken into consideration to build a clear reaction pathway. Three components in the ethylene tetramerization catalytic cycle were examined in detail: the production of 1‐hexene from metallacycloheptane, the production of 1‐octene from metallacyclononane, and the formation of an active centre on the Cr/PNP catalyst. This result indicates that the formation of an active centre on the catalyst becomes more favorable upon the imposition of hydrogen, where hydrogen functions as a second ligand. This easing effect could be the key factor leading to the outperformed Cr/PNP catalyst activity in ethylene tetramerization.