Physical Sciences and Mathematics Commons^™

Computational Investigation Of The Ring-Opening Homo- And Co-Polymerizations Of Lactide And Ε-Caprolactone, Diego Garcia, Benjamin Wilson, Joe Fritsch

Seaver College Research And Scholarly Achievement Symposium

The mechanism for the ring-opening polymerization of lactide and ε-caprolactone is presented here with an aluminum-centered catalyst featuring a tridentate ligand and two alkoxide initiating ligands. In each homopolymerization, the addition of electron-withdrawing groups on the tridentate ligand lowers the activation energy of the reaction by increasing the electrophilicity of the central Aluminum. We further investigated the polymerizations by comparing the energy difference between copolymerization and homopolymerization following the initial ring opening as well as the potential for dual polymer chains from the insertion of both initiating ligand. Single chain polymerization is favored in every case, due to lower bond …