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A DFT Study on the Co‐polymerization of CO 2 and Ethylene: Feasibility Analysis for the Direct Synthesis of Polyethylene Esters
Author(s) -
Moha Verena,
Cozzula Daniela,
Hölscher Markus,
Leitner Walter,
Müller Thomas E.
Publication year - 2016
Publication title -
chemsuschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.412
H-Index - 157
eISSN - 1864-564X
pISSN - 1864-5631
DOI - 10.1002/cssc.201501615
Subject(s) - polymerization , ethylene , polyethylene , catalysis , palladium , coordination polymerization , chemistry , polymer chemistry , monomer , phosphine , ligand (biochemistry) , polymer , organic chemistry , solution polymerization , receptor , biochemistry
The co‐polymerization of CO 2 with the non‐polar monomer ethylene, though highly desirable, still presents a challenge whereas the palladium‐catalyzed CO/C 2 H 4 co‐polymerization is well understood. Building on this analogy, the goal of this study was to elucidate the feasibility of developing suitable catalysts for co‐polymerizing CO 2 with ethylene to polyethylene esters. Computational methods based on density functional theory were hereby employed. In the search for new catalyst lead structures, a closed catalytic cycle was identified for the palladium‐catalyzed CO 2 /C 2 H 4 co‐polymerization reaction. The computational study on palladium complexes with a substituted anionic 2‐[bis(2,4‐dimethoxyphenyl)‐phosphine]‐benzene‐2‐hydroxo ligand revealed key aspects that need to be considered when designing ligand sets for potential catalysts for the non‐alternating co‐polymerization of CO 2 and ethylene.