Quantum Mechanical Investigation of the Oxidative Cleavage of the C-C Backbone Bonds in Polyethylene Model Molecules.

ABSTRACT: Recalcitrant plastic waste has caused serious global ecological problems. There is an urgent need to develop environmentally friendly and efficient methods for degrading the highly stable carbon skeleton structure of plastics. To that end, we used a quantum mechanical calculation to thoroughly investigate the oxidative scission of the carbon-carbon (C-C) backbone in polyethylene (PE). Here, we studied the reaction path of C-C bond oxidation via hydroxyl radical in PE. The flexible force constants and fuzzy bond orders of the C-C bonds were calculated in the presence of one or more carbocations in the same PE carbon chain. By comparison, the strength of the C-C bond decreased when carbocation density increased. However, the higher the density of carbocations, the higher the total energy of

SUBMITTER: Jiang Q 

PROVIDER: S-EPMC8398876 | biostudies-literature | 2021 Aug

REPOSITORIES: biostudies-literature