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An integrated computational protocol for the accurate prediction of EPR and PNMR parameters of aminoxyl radicals in solution
Author(s) -
Barone Vincenzo,
Cimino Paola,
Pedone Alfonso
Publication year - 2010
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.2640
Subject(s) - electron paramagnetic resonance , chemistry , radical , paramagnetism , spin (aerodynamics) , electron paramagnetic resonance spectroscopy , computational chemistry , biomolecule , spectral line , chemical physics , biological system , nuclear magnetic resonance , organic chemistry , condensed matter physics , thermodynamics , physics , biochemistry , astronomy , biology
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. Copyright © 2010 John Wiley & Sons, Ltd.