Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 112, Issue 34, Pages 10432-10442Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp803552x
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Funding
- Belgian Federal Science Policy [P627]
- FNRS-FRFC
- Loterie Nationale [2.4578.02]
- FUNDP
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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-alpha-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.
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