Résumé
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.
langue originale | Anglais |
---|---|
Pages (de - à) | 841-843 |
Nombre de pages | 3 |
journal | AIP Conference Proceedings |
Volume | 1504 |
Les DOIs | |
Etat de la publication | Publié - 1 janv. 2012 |
Empreinte digitale
Examiner les sujets de recherche de « Electron spin resonance spectra of nitroxyl radicals ». Ensemble, ils forment une empreinte digitale unique.Équipement
-
Plateforme Technologique Calcul Intensif
Benoît Champagne (!!Manager)
Plateforme technologique Calcul intensifEquipement/installations: Plateforme technolgique