Journal article

Modeling Metal-Catalyzed Polyethylene Depolymerization: [(Phen)Pd(X)]( ) (X = H and CH3) Catalyze the Decomposition of Hexane into a Mixture of Alkenes via a Complex Reaction Network

Kevin Parker, Geethika K Weragoda, Allan J Canty, Victor Ryzhov, Richard AJ O'Hair



The ternary Pd complexes [(phen)Pd(H)]+ (1-Pd) and [(phen)Pd(CH3)]+ (5-Pd) (where phen = 1,10-phenanthroline) both react with hexane in a linear ion trap mass spectrometer, forming the C-H activation product [(phen)Pd(C6H11)]+ (3-Pd) and releasing H2 and CH4, respectively. Density functional theory (DFT) calculations agree well with the experiments in predicting low barriers for these reactions proceeding via a metathesis mechanism. Species 3-Pd undergoes extensive fragmentation, or "cracking", of the hydrocarbon chain when sufficient energy is supplied via collision-induced dissociation (CID), resulting in the extrusion of a mixture of alkenes, methane, and hydrogen. DFT calculations show t..

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University of Melbourne Researchers


Awarded by ARC

Awarded by Donors of the American Chemical Society Petroleum Research Fund

Awarded by NSF MRI program

Funding Acknowledgements

We acknowledge the support of the ARC (DP180101187 funding to AJC and RAJO) and the National Computing Infrastructure. We also acknowledge the generous support from the Donors of the American Chemical Society Petroleum Research Fund (PRF #59763-ND6 to V.R.) for support of this research and the NSF MRI program (award #CHE:1726931 to VR) for the purchase of the high-resolution mass spectrometer.