Abstract
Hyperfine coupling constants (HFCCs) of nitroxyl radicals were calculated using density functional theory (DFT) 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 HFCCs to experimental data for a set of acyclic and cyclic alkylnitroxyl radicals. In a second step this tested approach was applied to support experimental evidence of several nitroxide-mediated polymerization (NMP) reactions.
Original language | English |
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Pages (from-to) | 841-843 |
Number of pages | 3 |
Journal | AIP Conference Proceedings |
Volume | 1504 |
DOIs | |
Publication status | Published - 1 Jan 2012 |
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High Performance Computing Technology Platform
Benoît Champagne (Manager)
Technological Platform High Performance ComputingFacility/equipment: Technological Platform