A Molecular Modeling Study on the Propagation in Free Radical Chain Oxidation of (B)PEI.

ABSTRACT: Air oxidation of PEI is a Free Radical Chain Autoxidation process, described as a process following the Basic Autoxidation Scheme with Initiation, Propagation and Termination as discriminating steps. Molecular Modeling was able to identify the most important propagation reactions. HO₂(d) is the most likely candidate as the main oxidation chain carrying radical. α-H-abstraction from PEI α-amino hydroperoxides by HO₂(d), leading to amide PEI repeat units and eventually to HO₂(d) again, is the first step in Propagation. Apart from well-know propagation reactions, the reaction of PEI α-amino CH(d) radicals with H₂O₂ is of major importance, too, with an estimated contribution of ~50% to Propagation. Furthermore, it provides an explanation f

SUBMITTER: Buijs W 

PROVIDER: S-EPMC11858157 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature