Probing β-alkyl elimination and selectivity in polyolefin hydrogenolysis through DFT
Alexander Q. Kane, Alec M. Esper, Keith Searles, Christian Ehm, Adam S. Veige
Abstract
A long chain substrate with [(SiO) 3 ZrH] has been investigated to elucidate selectivity rules in β-alkyl elimination. DFT studies indicate that polypropylene preferentially undergoes β-Me elimination.
Topics & Concepts
SelectivityPolyolefinAlkylHydrogenolysisChemistryCatalysisSubstrate (aquarium)Elimination reactionOrganic chemistryLayer (electronics)OceanographyGeologyPolymer crystallization and propertiesMembrane Separation and Gas TransportFuel Cells and Related Materials