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dc.contributor.author
De Queiroz, Alvaro A. A.
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Franca, Ecio J.
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Abraham, Gustavo Abel
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dc.contributor.author
Román, Julio S.
dc.date.available
2018-08-06T13:08:43Z
dc.date.issued
2002-12
dc.identifier.citation
De Queiroz, Alvaro A. A.; Franca, Ecio J.; Abraham, Gustavo Abel; Román, Julio S.; Ring-opening polymerization of ε-caprolactone by iodine charge-transfer complex; John Wiley & Sons Inc; Journal of Polymer Science Part B: Polymer Physics; 40; 8; 12-2002; 714-722
dc.identifier.issn
0887-6266
dc.identifier.uri
http://hdl.handle.net/11336/54234
dc.description.abstract
The ring-opening polymerization of ε-caprolactone (ε-CL) catalyzed by iodine (I2) was studied. The formation of a charge-transfer complex (CTC) among triiodide, I3-, and ε-CL was confirmed with ultraviolet-visible spectroscopy. The monomer ε-CL was polymerized in bulk using I2 as a catalyst to form the polyester having apparent weight-average molecular weights of 85,900 and 45,500 at polymerization temperatures of 25 and 70 °C, respectively. The reactivity of both, ε-CL monomer and ε-CL:I2 CTC, was interpreted by means of the potential energy surfaces determined by semiempirical computations (MNDO-d). The results suggest that the formation of the ε-CL:I2 CTC leads to the ring opening of the ε-CL structure with the lactone protonation and the formation of a highly polarized polymerization precursor (ε-CL)+. The band gaps approximated from an extrapolation of the oligomeric polycaprolactone (PCL) structures were computed. With semiempirical quantum chemical calculations, geometries and charge distributions of the protonated polymerization precursor (ε-CL)+ were obtained. The calculated band gap (highest occupied molecular orbit/lowest unoccupied molecular orbit differences) agrees with the experiment. The analysis of the oligomeric PCL isosurfaces indicate the existence of a weakly lone pair character of the C=O and C - O bonds suggesting a ε-CL ring-opening specificity. © 2002 Wiley Periodicals, Inc. J. Polym. Sci. Part B: Polym. Phys.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
John Wiley & Sons Inc
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
Catalysts
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Charge Transfer
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Polyesters
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Ring-Opening Polymerization
dc.subject.classification
Otras Ciencias Químicas
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Ring-opening polymerization of ε-caprolactone by iodine charge-transfer complex
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-07-11T17:26:58Z
dc.journal.volume
40
dc.journal.number
8
dc.journal.pagination
714-722
dc.journal.pais
Estados Unidos
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dc.journal.ciudad
Nueva York
dc.description.fil
Fil: De Queiroz, Alvaro A. A.. Escola Federal de Engenharia de Itajubá; Brasil
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Fil: Franca, Ecio J.. Escola Federal de Engenharia de Itajubá; Brasil
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Fil: Abraham, Gustavo Abel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mar del Plata. Instituto de Investigaciones en Ciencia y Tecnología de Materiales. Universidad Nacional de Mar del Plata. Facultad de Ingeniería. Instituto de Investigaciones en Ciencia y Tecnología de Materiales; Argentina. Consejo Superior de Investigaciones Científicas; España
dc.description.fil
Fil: Román, Julio S.. Consejo Superior de Investigaciones Científicas; España
dc.journal.title
Journal of Polymer Science Part B: Polymer Physics
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/https://dx.doi.org/10.1002/polb.10133
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/abs/10.1002/polb.10133
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