Joint theoretical experimental investigation of the electron spin resonance spectra of nitroxyl radicals: application to intermediates in in situ nitroxide mediated polymerization (in situ NMP) of vinyl monomers

Zarycz, Natalia; Botek, Edith; Champagne, Benoit; Sciannaméa, Valérie; Jérôme, Christine; Detrembleur, Christophe

doi:10.1021/jp803552x

Article (Scientific journals)

Joint theoretical experimental investigation of the electron spin resonance spectra of nitroxyl radicals: application to intermediates in in situ nitroxide mediated polymerization (in situ NMP) of vinyl monomers

Zarycz, Natalia; Botek, Edith; Champagne, Benoit et al.

2008 • In Journal of Physical Chemistry B, 112 (34), p. 10432-10442

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https://hdl.handle.net/2268/66308

DOI
10.1021/jp803552x

PubMed
18680339

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Keywords :

radical polymerization; nitroxide-mediated polymerization (NMP); electron spin resonance spectroscopy (ESR)

Abstract :

[en] Density functional theory (DFT) calculations have been performed to address the structure of nitroxide intermediates in controlled radical polymerization. In a preliminary step, the reliability of different theoretical methods has been substantiated by comparing calculated hyperfine coupling constants (HFCCs) to experimental data for a set of linear and cyclic alkylnitroxyl radicals. Considering this tested approach, the nature of different nitroxides has been predicted or confirmed for (a) the reaction of C-phenyl-N-tert-butylnitrone and AIBN, (b) N-tert-butyl-α-isopropylnitrone and benzoyl peroxide, (c) tert-butyl methacrylate polymerization in the presence of sodium nitrite as mediator, and (d) for the reaction of a nitroso compound with AIBN. Values of HFCC experimentally determined have been confirmed by DFT calculations.

Research Center/Unit :

Center for Education and Research on Macromolecules (CERM)

Disciplines :

Materials science & engineering
Chemistry

Author, co-author :

Zarycz, Natalia; University of Namur (FUNDP) and Universidad Nacional del Nordeste, Corrientes, Argentina > Departamento de Física, (Argentina) > Laboratoire de Chimie Théorique Appliquée (Belgium)

Botek, Edith; University of Namur (FUNDP) > Laboratoire de Chimie Théorique Appliquée

Champagne, Benoit; University of Namur (FUNDP) > Laboratoire de Chimie Théorique Appliquée

Sciannaméa, Valérie; Université de Liège - ULiège > Department of Chemistry > Center for Education and Research on Macromolecules (CERM)

Jérôme, Christine ; Université de Liège - ULiège > Department of Chemistry > Center for Education and Research on Macromolecules (CERM)

Detrembleur, Christophe ; Université de Liège - ULiège > Centre d'études et de rech. sur les macromolécules (CERM)

Language :

English

Title :

Publication date :

28 August 2008

Journal title :

Journal of Physical Chemistry B

ISSN :

1520-6106

eISSN :

1520-5207

Publisher :

American Chemical Society, Washington, United States - District of Columbia

Volume :

112

Issue :

Pages :

10432-10442

Peer reviewed :

Peer Reviewed verified by ORBi

Additional URL :

http://pubs.acs.org/doi/pdf/10.1021/jp803552x

Funders :

BELSPO - SPP Politique scientifique - Service Public Fédéral de Programmation Politique scientifique
F.R.S.-FNRS - Fonds de la Recherche Scientifique
CONICET - Consejo Nacional de Investigaciones Científicas y Técnicas

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