Computational evaluation of radical ring-opening polymerization
Abstract
Abstract The tendencies of ring‐opening processes in radical ring‐opening polymerizations were evaluated by AM1 and PM3 semi‐empirical calculations and 6‐31G*‐level calculations based on the density functional theory (DFT) B3LYP models. Sixteen cyclic monomers bearing vinyl or exomethylene groups were categorized into ring‐opening and no‐ring‐opening monomers by the evaluation of the differences of the internal energies and the lengths of the cleaving bonds between the ground states of the initial radicals and the activated states in the ring‐opening processes. Although the semi‐empirical calculations not parameterized to radical reactions resulted in the moderate categorization of the ring‐opening monomers, the DFT calculation clearly distinguished the ring‐opening and no‐ring‐opening monomers. The ring‐opening tendencies were also evaluated with the changes in the internal energies throughout the ring‐opening processes, but this method could not group the ring‐opening and no‐ring‐opening monomers clearly. © 2007 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 45: 2827–2834, 2007
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Vinyl oxiranes yield polyethers via ROP.
“Vinyl oxiranes yield polyethers via ROP [12 -14] (see Figure 3).”
From Ring-Opening Polymerization—An Introductory Review (2013) · cites this paper as [13]
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- Authors
- Ochiai, B., & Endo, T.
- Affiliations
- Yamagata University (JP)
- Corresponding author
- Endo, Takeshi
- Venue
- Journal of Polymer Science Part A: Polymer Chemistry
- Publisher
- Wiley
- Published
- 2007-05-18
- Volume
- 45
- Issue
- 13
- Pages
- 2827-2834
- ISSN
- 0887-624X (ISSN-L)
- 1099-0518
- OpenAlex
- W2058128895
- Cited by
- 33
- References
- 44
- Citations by year
- 2026: 3 · 2025: 2 · 2024: 6 · 2023: 2 · 2022: 1 · 2020: 6 · 2017: 5 · 2016: 2 · 2015: 1 · 2014: 1 · 2013: 1 · 2012: 1
- FWCI
- 0.36
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Journal of Polymer Science Part A Polymer Chemistry (publishedVersion)
- Topics
- Physical Sciences › Chemistry › Organic Chemistry › Advanced Polymer Synthesis and Characterization
- Physical Sciences › Materials Science › Biomaterials › biodegradable polymer synthesis and properties
- Physical Sciences › Chemistry › Organic Chemistry › Photopolymerization techniques and applications
- Keywords
- radical ring-opening polymerization, cyclic monomers, vinyl monomers, radical activation, bond cleavage, AM1, PM3, B3LYP, density functional theory
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