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Monomer- and polymer radicals of vinyl compounds: EPR and DFT studies of geometric and electronic structures in the adsorbed state
Linköping University, Department of Physics, Chemistry and Biology, Chemical Physics. Linköping University, The Institute of Technology.
Institute Nucl Chemistry and Technology, Poland .
2012 (English)In: Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, Vol. 98, 367-377 p.Article in journal (Refereed) Published
Abstract [en]

Electron paramagnetic resonance (EPR) spectroscopy was applied to study the paramagnetic species formed from styrene, 1,1-diphenylethylene, alpha-methylstyrene, beta-methylstyrene and methylmethacrylate adsorbed on amorphous silica gel after gamma-irradiation at 77 K. Radicals formed by the hydrogen atom addition at the vinyl group of the monomers were observed in all samples. The hydrogen atoms were shown to originate to a large extent from the adsorbent by using silica gel with deuterated silanol groups. An EPR spectrum assigned to a propagating radical was observed at increased temperature for samples containing methylmethacrylate (MMA). The structures of the adsorption complexes, the respective hyperfine splitting constants and the adsorption energies were calculated by applying OFF quantum chemical methods. The reaction between an MMA molecule and the MMA radical and the structure of the propagating radical was modeled. The calculated hyperfine splitting constants for all radicals confirmed the assignment of the experimental spectra.

Place, publisher, year, edition, pages
Elsevier , 2012. Vol. 98, 367-377 p.
Keyword [en]
Vinyl radicals, Adsorption, EPR, DFT modeling, Propagating radicals, Spectrum simulation
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-86112DOI: 10.1016/j.saa.2012.08.054ISI: 000310665200052OAI: diva2:574985
Available from: 2012-12-07 Created: 2012-12-07 Last updated: 2012-12-21

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