Density Functional Theory Study on the Dissociation Energy of PP Bonds
Polypropylene,abbreviated as PP,is a typical ethylene based plastic widely used in daily life.The article uses Gaussian software and uses the B3LYP/6-311G(d)Opt Freq calculation method to calculate the bond dissociation energies of three types of PP structures(namely syndiotactic PP,syndiotactic PP,and random PP).The results showed that hydrogen in all three structures of PP was not easily detached and formed free radicals.The carbon carbon bond in the middle of the main chain was more prone to chain breakage and the formation of free radical chains,followed by branched methyl groups.And according to the experimental results,the bond dissociation energy results studied in the article are consistent with the results of PP degradation experiments,providing a theoretical basis for the degradation mechanism of polypropylene waste plastics.
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