A Density Functional Study on Ethylene Trimerization and Tetramerization Using Real Sasol Cr-PNP Catalysts.

ABSTRACT: To gain molecular-level insight into the intricate features of the catalytic behavior of chromium-diphosphine complexes regarding ethylene tri- and tetramerizations, we performed density functional theory (DFT) calculations. The selective formation of 1-hexene and 1-octene by the tri- and tetramerizations of ethylene are generally accepted to follow the metallacycle mechanism. To explore the mechanism of ethylene tri- and tetramerizations, we used a real Sasol chromium complex with a nitrogen-bridged diphosphine ligand with ortho- and para-methoxyaryl substituents. We explore the trimerization mechanism for ethylene first and, later on for comparison, we extend the potential energy surfaces (PES) for the tetramerization of ethylene with both catalysts. The calculated results

SUBMITTER: Cheong M 

PROVIDER: S-EPMC10095999 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature