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Inorganics 2017, 5(3), 46; doi:10.3390/inorganics5030046

Computational Studies on the Selective Polymerization of Lactide Catalyzed by Bifunctional Yttrium NHC Catalyst

State Key Laboratory of Fine Chemicals, School of Chemical Engineering, Dalian University of Technology, Dalian 116024, China
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Academic Editor: Hani Amouri
Received: 20 June 2017 / Revised: 13 July 2017 / Accepted: 13 July 2017 / Published: 20 July 2017
(This article belongs to the Special Issue N-Heterocyclic Carbene Metal Complexes: From Design to Applications)
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Abstract

A theoretical investigation of the ring-opening polymerization (ROP) mechanism of rac-lactide (LA) with an yttrium complex featuring a N-heterocyclic carbine (NHC) tethered moiety is reported. It was found that the carbonyl of lactide is attacked by N(SiMe3)2 group rather than NHC species at the chain initiation step. The polymerization selectivity was further investigated via two consecutive insertions of lactide monomer molecules. The insertion of the second monomer in different assembly modes indicated that the steric interactions between the last enchained monomer unit and the incoming monomer together with the repulsion between the incoming monomer and the ligand framework are the primary factors determining the stereoselectivity. The interaction energy between the monomer and the metal center could also play an important role in the stereocontrol. View Full-Text
Keywords: yttrium NHC catalyst; lactide polymerization; selectivity; DFT; ring-opening polymerization yttrium NHC catalyst; lactide polymerization; selectivity; DFT; ring-opening polymerization
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Wang, Y.; Mehmood, A.; Zhao, Y.; Qu, J.; Luo, Y. Computational Studies on the Selective Polymerization of Lactide Catalyzed by Bifunctional Yttrium NHC Catalyst. Inorganics 2017, 5, 46.

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