Electron Spin Resonance Spectra of Nitroxyl Radicals

BOTEK, EDITH; ZARYCZ, NATALIA; CHAMPAGNE, BENOIT; SCIANNAMÉA, VALÉRIE; DETREMBLEUR, CHRISTOPHE

Creta

Conferencia; Seventh International Conference of Computational Methods in Sciences and Engineering; 2009

REGALSCOPE LIMITED

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. © 2012 American Institute of Physics.