Theoretical study on preference of open polymer vs. cyclic products in CO2/epoxide copolymerization with cobalt(III)-salen bifunctional catalysts.

ABSTRACT: The preference of open chain of growing macromolecule vs. possible cyclic form was examined for the bifunctional cobalt(III)-salen catalyst for the copolymerization of CO2 with epoxides. A variety of possible isomers was considered (resulting from trans/cis-β salen arrangement, different mutual orientation of quaternary ammonium-chains, and possible binding modes). To explore the conformational space, a combined approach was applied, utilizing semiempirical (PM7) MD and the DFT calculations. The preference of the open and cyclic macromolecules attached to the metal center was compared with the corresponding results for isolated model macromolecules, and the systems built of the macromolecule interacting with the tetra-butyl ammonium cation. Result shows that the cyclic structures are stron

SUBMITTER: Roznowska A 

PROVIDER: S-EPMC7203596 | biostudies-literature | 2020 May

REPOSITORIES: biostudies-literature