期刊
MAGNETIC RESONANCE IN CHEMISTRY
卷 48, 期 -, 页码 S11-S22出版社
WILEY
DOI: 10.1002/mrc.2640
关键词
EPR; NMR; computational spectroscopy; spin probes; aminoxyl radicals
资金
- Telecom Italia
- Gaussian Inc
- Italian Research Council (CNR)
- Ministry for University and Research (MIUR)
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 (C) 2010 John Wiley & Sons, Ltd.
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