ReviewMolecules (Basel, Switzerland)2019
Coordination Ring-Opening Polymerization of Cyclic Esters: A Critical Overview of DFT Modeling and Visualization of the Reaction Mechanisms.
Review in Molecules (Basel, Switzerland), 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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15 citing papers in PubMed.
- Topographic Steric Maps and Noncovalent Interactions of Dinuclear Silicon-Bridged Bis(indenyl)zirconocene Cations: Insights from DFT.ACS omega · 2026Article
- Steric and Electronic Effects of Zirconocenealkyl-Borate Ion Pairs on Catalyst Activation: A Theoretical Study.ACS omega · 2025Article
- Synthesis, Structure, and Actual Applications of Double Metal Cyanide Catalysts.International journal of molecular sciences · 2024Review
- Article
- Computational evaluation of zirconocene catalysts for ε-caprolactone cationic ring-opening polymerization.Scientific reports · 2024Article
- Exploiting Multimetallic Cooperativity in the Ring-Opening Polymerization of Cyclic Esters and Ethers.ACS catalysis · 2024Review
- Synthesis and Characterization of Zinc(II), Cadmium(II), and Palladium(II) Complexes with the Thiophene-Derived Schiff Base Ligand.ACS omega · 2023Article
- The Novel Gallium Aminobisphenolate Initiator of the Ring-Opening Copolymerization of L-Lactide and ε-Caprolactone: A Computational Study.International journal of molecular sciences · 2022Article
- Polymer-Based Constructs for Flexor Tendon Repair: A Review.Polymers · 2022Review
- Synthesis of Poly(Ethylene Brassylate-Co-squaric Acid) as Potential Essential Oil Carrier.Pharmaceutics · 2021Article
- Lithium calix[4]arenes: structural studies and use in the ring opening polymerization of cyclic esters.RSC advances · 2021Article
- Functionalized Biodegradable Polymers via Termination of Ring-Opening Polymerization by Acyl Chlorides.Polymers · 2021Article
- Computational Approaches to Molecular Properties, Chemical Reactivity, and Drug Virtual Screening.Molecules (Basel, Switzerland) · 2020Article
- Article
- DFT Modeling of Organocatalytic Ring-Opening Polymerization of Cyclic Esters: A Crucial Role of Proton Exchange and Hydrogen Bonding.Polymers · 2019Review
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Abstract
Ring-opening polymerization (ROP) of cyclic esters (lactones, lactides, cyclic carbonates and phosphates) is an effective tool to synthesize biocompatible and biodegradable polymers. Metal complexes effectively catalyze ROP, a remarkable diversity of the ROP mechanisms prompted the use of density functional theory (DFT) methods for simulation and visualization of the ROP pathways. Optimization of the molecular structures of the key reaction intermediates and transition states has allowed to explain the values of catalytic activities and stereocontrol events. DFT computation data sets might be viewed as a sound basis for the design of novel ROP catalysts and cyclic substrates, for the creation of new types of homo- and copolymers with promising properties. In this review, we summarized the results of DFT modeling of coordination ROP of cyclic esters. The importance to understand the difference between initiation and propagation stages, to consider the possibility of polymer-catalyst coordination, to figure out the key transition states, and other aspects of DFT simulation and visualization of ROP have been also discussed in our review.
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