An integrated computational protocol for the accurate prediction of EPR and PNMR parameters of aminoxyl radicals in solution

Magnetic Resonance in Chemistry : MRC
Vincenzo BaroneAlfonso Pedone

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.

References

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Jan 13, 2010·Physical Chemistry Chemical Physics : PCCP·Alfonso PedoneVincenzo Barone
Feb 11, 2010·Physical Chemistry Chemical Physics : PCCP·Tatsuya KameyamaTsukasa Torimoto
Mar 5, 2010·Physical Chemistry Chemical Physics : PCCP·Alfonso Pedone, Vincenzo Barone
Jan 13, 2009·Journal of Chemical Theory and Computation·Vincenzo Barone, Paola Cimino
May 1, 2008·Journal of Chemical Theory and Computation·Vincenzo BaroneEmiliano Stendardo

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Citations

Jun 5, 2013·Progress in Nuclear Magnetic Resonance Spectroscopy·Gunnar Jeschke
May 27, 2011·Solid State Nuclear Magnetic Resonance·Thibault Charpentier
Mar 3, 2018·Physical Chemistry Chemical Physics : PCCP·Anja MassolleJohannes Neugebauer
Mar 24, 2016·Physical Chemistry Chemical Physics : PCCP·Sami Emre Küçük, Deniz Sezer
Aug 29, 2012·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·David Esteban-GómezCarlos Platas-Iglesias
Aug 9, 2011·Magnetic Resonance in Chemistry : MRC·Akio Tanaka, Kouichi Nakashima
May 21, 2013·Physical Chemistry Chemical Physics : PCCP·Bogdan FrecusHans Ågren
Mar 22, 2018·Physical Chemistry Chemical Physics : PCCP·Tommaso GiovanniniChiara Cappelli
Oct 12, 2012·Physical Chemistry Chemical Physics : PCCP·Sonja GrubišićVincenzo Barone
Aug 7, 2012·Physical Chemistry Chemical Physics : PCCP·Enrico SalvadoriDonatella Carbonera
Sep 27, 2019·International Journal of Molecular Sciences·Maria Cristina ButaGabriela Ionita
Jan 11, 2013·Physical Chemistry Chemical Physics : PCCP·Bogdan FrecusHans Ågren
Apr 1, 2011·The Journal of Physical Chemistry. B·Zilvinas RinkeviciusHans Agren
Oct 19, 2011·The Journal of Organic Chemistry·Paola Astolfi, Pierluigi Stipa
Dec 12, 2012·Inorganic Chemistry·Aurora Rodríguez-RodríguezCarlos Platas-Iglesias
Feb 27, 2013·Inorganic Chemistry·Gabriele A RollaLothar Helm
Jan 10, 2012·Journal of Chemical Theory and Computation·Zilvinas RinkeviciusHans Ågren
Oct 11, 2011·Journal of Chemical Theory and Computation·Zilvinas RinkeviciusHans Ågren

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