title: An integrated computational protocol for the accurate prediction of EPR and PNMR parameters of aminoxyl radicals in solution.
abstract: Magnetic spectroscopic techniques such as electron paramagnetic resonance (EPR) and paramagnetic NMR (PNMR) are valuable tools for understanding the structure and dynamics of complex systems such as, for example, biomolecules or nanomaterials labeled with suitable free radicals. Unfortunately, such spectra do not give direct access to the radical structure because of the subtle interplay between several different effects not easily separable and evaluable by experimentalists alone. In this respect, computational spectroscopy is becoming an essential and versatile tool for the assignment and interpretation of experimental spectra. In this article, the new integrated computational approaches developed in the recent years in our research group are reviewed. Such approaches have been applied to two widely used spin probes showing that proper account of stereo-electronic, environmental and dynamical effects leads to magnetic properties in remarkable agreement with experimental results.
authors.affiliation: Scuola Normale Superiore, 56126 Pisa, Italy. vincenzo.barone@sns.it
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone
authors.forename: Paola
authors.initials: P
authors.lastname: Cimino
authors.forename: Alfonso
authors.initials: A
authors.lastname: Pedone
mesh_terms: D003198:Computer Simulation; D003497:Cyclic N-Oxides / Q000737:chemistry*; D004578:Electron Spin Resonance Spectroscopy; D005609:Free Radicals / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy; D012996:Solutions; D018511:Systems Integration
chemical_list: D003497:Cyclic N-Oxides; D005609:Free Radicals; D012996:Solutions