Mechanistic Insights of BHT-Mg-Catalyzed Ethylene Phosphate's Coordination Ring-Opening Polymerization: DFT Modeling and Experimental Data.

ABSTRACT: Poly(ethylene phosphates) are promising polymers for use in biomedical applications. Catalytic ring-opening polymerization (ROP) of cyclic ethylene phosphate monomers (CEPMs) is the most effective approach for obtaining these polymers. The mechanism of coordination ROP of CEPMs remains unclear. We report, for the first time, the results of DFT modeling of CEPM ROP. In these calculations by Gaussian-09 program package with the B3PW91/DGTZVP basis set, we explored methyl ethylene phosphate (MeOEP) ROP catalyzed by dimeric and monomeric catalytic species derived from heteroleptic complex [(BHT)Mg(μ-OBn)(THF)]₂ (Mg1, BHT = 2,6-di-tert-butyl-4-methylphenolate). Analysis of the reaction profiles for the binuclear and mononuclear reaction mechanisms allowed us to conclude that the ROP of MeOEP is

SUBMITTER: Nifant'ev I 

PROVIDER: S-EPMC6403938 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature