Local Environment of Electrons Trapped at the MgO Surface:  Spin Density on the Oxygen Ions from17O Hyperfine Coupling Constants

Mario Chiesa; Paola Martino; Elio Giamello; Cristiana Di Valentin; Annalisa del Vitto; Gianfranco Pacchioni

doi:10.1021/jp0497357

Local Environment of Electrons Trapped at the MgO Surface: Spin Density on the Oxygen Ions from17O Hyperfine Coupling Constants

The Journal of Physical Chemistry B ◽

10.1021/jp0497357 ◽

2004 ◽

Vol 108 (31) ◽

pp. 11529-11534 ◽

Cited By ~ 19

Author(s):

Mario Chiesa ◽

Paola Martino ◽

Elio Giamello ◽

Cristiana Di Valentin ◽

Annalisa del Vitto ◽

...

Keyword(s):

Spin Density ◽

Hyperfine Coupling ◽

Local Environment ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Oxygen Ions ◽

Surface Spin ◽

Mgo Surface

Spin Density Distribution of α-Nitronyl Aminoxyl Radicals from Experimental and ab Initio Calculated ESR Isotropic Hyperfine Coupling Constants

Journal of the American Chemical Society ◽

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2000 ◽

Vol 122 (46) ◽

pp. 11393-11405 ◽

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José Vidal-Gancedo ◽

Oriol Jürgens ◽

Fernando Mota ◽

Juan J. Novoa ◽

...

Keyword(s):

Density Distribution ◽

Ab Initio ◽

Spin Density ◽

Hyperfine Coupling ◽

Spin Density Distribution ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants ◽

Aminoxyl Radicals

Molecular Structure, Spin Density Distribution, and Hyperfine Coupling Constants of theη1{CuNO}11Adduct in the ZSM-5 Zeolite: DFT Calculations and Comparison with EPR Data

The Journal of Physical Chemistry B ◽

10.1021/jp034173x ◽

2003 ◽

Vol 107 (25) ◽

pp. 6105-6113 ◽

Cited By ~ 27

Author(s):

P. Pietrzyk ◽

W. Piskorz ◽

Z. Sojka ◽

E. Broclawik

Keyword(s):

Molecular Structure ◽

Dft Calculations ◽

Density Distribution ◽

Spin Density ◽

Hyperfine Coupling ◽

Spin Density Distribution ◽

Coupling Constants ◽

Hyperfine Coupling Constants

Characterization of the negatively charged NV defect through the spin density distribution and the hyperfine coupling constants

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2021.110506 ◽

2021 ◽

pp. 110506

Author(s):

Anna M. Ferrari ◽

Khaled E. El-Kelany ◽

Francesco S. Gentile ◽

Maddalena D'Amore ◽

Eleonora Romeo ◽

...

Keyword(s):

Density Distribution ◽

Spin Density ◽

Hyperfine Coupling ◽

Spin Density Distribution ◽

Coupling Constants ◽

Hyperfine Coupling Constants

How accurate is density functional theory in predicting spin density? An insight from the prediction of hyperfine coupling constants

Journal of Molecular Modeling ◽

10.1007/s00894-019-4268-0 ◽

2019 ◽

Vol 26 (1) ◽

Author(s):

Maciej Witwicki ◽

Paulina K. Walencik ◽

Julia Jezierska

Keyword(s):

Density Functional Theory ◽

Spin Density ◽

Density Functional ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Functional Theory ◽

Hyperfine Coupling Constants

Substituenteneffekte in der Elektronenspinresonanz 4.4′-disubstituierter Diarylstickoxide

Zeitschrift für Naturforschung B ◽

10.1515/znb-1966-1106 ◽

1966 ◽

Vol 21 (11) ◽

pp. 1036-1038 ◽

Cited By ~ 16

Author(s):

Franz A. Neugebauer ◽

Peter H. H. Fischer

Keyword(s):

Spin Density ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Excellent Correlation ◽

Hyperfine Coupling Constants

Bis- (4-R-aryl) -nitroxides show an excellent correlation between nitrogen hyperfine coupling constants and Hammett’ s σ-values. This can be explained through the effect of symmetric substitution and a vanishingly small dependence of aN on the oxygen spin density

Axial Asymmetry of the Charge- and Spin-Density Distributions in Π States. Molecular Quadrupole Moments and Hyperfine Coupling Constants of CH, NH, OH, CF, LiO, NO, and FO

The Journal of Physical Chemistry A ◽

10.1021/jp807885c ◽

2009 ◽

Vol 113 (11) ◽

pp. 2615-2622 ◽

Cited By ~ 5

Author(s):

Pablo J. Bruna ◽

Friedrich Grein

Keyword(s):

Spin Density ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Quadrupole Moments ◽

Hyperfine Coupling Constants ◽

Density Distributions

Effects of static and dynamic perturbations on isotropic hyperfine coupling constants in some quinone radicals

Magnetic Resonance in Chemistry ◽

10.1002/mrc.1521 ◽

2005 ◽

Vol 43 (3) ◽

pp. 231-234 ◽

Cited By ~ 1

Author(s):

S. L. Fiedler ◽

J. Eloranta

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

Theory of hyperfine coupling constants of solvated molecules: Applications involving methyl and ClO2 radicals in different solvents

The Journal of Chemical Physics ◽

10.1063/1.470858 ◽

1996 ◽

Vol 104 (2) ◽

pp. 629-635 ◽

Cited By ~ 12

Author(s):

Berta Fernández ◽

Ove Christiansen ◽

Ota Bludsky ◽

Poul Jo/rgensen ◽

Kurt V. Mikkelsen

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Solvated Molecules

Paramagnetic species on catalytic surfaces—DFT investigations into structure sensitivity of the hyperfine coupling constants

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2003.10.043 ◽

2004 ◽

Vol 60 (6) ◽

pp. 1257-1265 ◽

Cited By ~ 4

Author(s):

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Keyword(s):

Hyperfine Coupling ◽

Structure Sensitivity ◽

Coupling Constants ◽

Paramagnetic Species ◽

Hyperfine Coupling Constants ◽

Catalytic Surfaces

Spin Polarization, Delocalization, and the Effect of Nonplanarity in Hyperfine Coupling Constants of Perfluorinated Alkyl Radicals

The Journal of Physical Chemistry A ◽

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2007 ◽

Vol 111 (24) ◽

pp. 5294-5299 ◽

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Author(s):

Svetlin Mitov ◽

Alexander Panchenko ◽

Emil Roduner

Keyword(s):

Spin Polarization ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Alkyl Radicals