1991
DOI: 10.1016/0032-3950(91)90255-o
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A calorimetric study of ethyl-α-cyanoacrylate and its polymerization and a study of polyethyl-α-cyanoacrylate at 13–450 K and normal pressure

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Cited by 10 publications
(9 citation statements)
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“…The latter effect may be explained by screening of the electrostatic attractions of the two reacting species. The obtained reaction energies of all DFT functionals used are within the range of the experimentally determined values 31 for the heat of polymerization. Experimentally, 31 going from 0K (ΔH = 6.4 kcal/mol) to room temperature (ΔH=11.5 kcal/mol) induces only a minor change of enthalpy with respect to the accuracy of common DFT functionals and shows that our chosen model suffices our practical purposes, especially as we are only interested in relative energy differences.…”
Section: Quantum Chemical Model Construction and Benchmarkingsupporting
confidence: 69%
See 1 more Smart Citation
“…The latter effect may be explained by screening of the electrostatic attractions of the two reacting species. The obtained reaction energies of all DFT functionals used are within the range of the experimentally determined values 31 for the heat of polymerization. Experimentally, 31 going from 0K (ΔH = 6.4 kcal/mol) to room temperature (ΔH=11.5 kcal/mol) induces only a minor change of enthalpy with respect to the accuracy of common DFT functionals and shows that our chosen model suffices our practical purposes, especially as we are only interested in relative energy differences.…”
Section: Quantum Chemical Model Construction and Benchmarkingsupporting
confidence: 69%
“…The computational determination of the enthalpy at 298.15 K for the final reaction step in this model, the formation of the 5mer, 31 Consequently, calculated free energies would be estimated too positive within the model. As already argued above, those effects are negligible as long as we are only computing relative rate constants.…”
Section: Quantum Chemical Model Construction and Benchmarkingmentioning
confidence: 99%
“…The anionic active species are stabilized by both strong electron-withdrawing side groups, namely, the nitrile and ester groups, featuring high reaction activity. Moreover, compared to the frequently used free radical polymerization mechanism, the anionic polymerization possesses some advantages, that is, tolerance of oxygen and moisture, lower polymerization activation energy, and long living active center. Tolerance of oxygen and moisture allows its polymerization occurred under air atmosphere without an argon-filled glovebox. Lower reaction activation energy and long living active center make polymerization happen at ambient temperature or even lower temperature without a heating process and result in a high molecular weigh polymer independence of interfacial side effects.…”
Section: Resultsmentioning
confidence: 99%
“…Compared to the frequently used free-radical polymerization mechanism, the anionic polymerization has advantages, such as tolerance to oxygen and moisture, lower polymerization activation energy, and long-living active centers . Such oxygen and moisture tolerance allows monomer polymerization while solvent evaporation takes place, whereas low activation energy and long-living active centers further permit polymerization to proceed under ambient conditions, resulting in high-molecular-weight polymer. , Although an alcohol by nature, benzyl alcohol does not cause rapid and uncontrolled polymerization of cyanoacrylates like other alcohols. In fact, it inhibits monomer polymerization due to bulky benzene ring moieties but also can act as a polymerization terminator because it is a potential proton donor .…”
Section: Resultsmentioning
confidence: 99%