Theoretical studies on glycolysis of poly(ethylene terephthalate) in ionic liquids.

ABSTRACT: Ionic liquids (ILs) present superior catalytic performance in the glycolysis of ethylene terephthalate (PET). To investigate the microscopic degradation mechanism of PET, density functional theory (DFT) calculations have been carried out for the interaction between ILs and dimer, which is considered to symbolize PET. We found that hydrogen bonds (H-bonds) play a critical role in the glycolysis process. In this study, 24 kinds of imidazolium-based and tertiary ammonium-based ILs were used to study the effect of different anions and cations on the interaction with PET. Natural bond orbital (NBO) analysis, atoms in molecules (AIM) and reduced density gradient (RDG) approaches were employed to make in-depth study of the nature of the interactions. It is concluded that the interaction of cation

SUBMITTER: Ju Z 

PROVIDER: S-EPMC9078552 | biostudies-literature | 2018 Feb

REPOSITORIES: biostudies-literature