Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6
]2−
 and [IrF6
]2−

Pi A. B. Haase; Michal Repisky; Stanislav Komorovsky; Jesper Bendix; Stephan P. A. Sauer

doi:10.1002/chem.201704653

Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6 ]2− and [IrF6 ]2−

Chemistry - A European Journal ◽

10.1002/chem.201704653 ◽

2017 ◽

Vol 24 (20) ◽

pp. 5124-5133 ◽

Cited By ~ 9

Author(s):

Pi A. B. Haase ◽

Michal Repisky ◽

Stanislav Komorovsky ◽

Jesper Bendix ◽

Stephan P. A. Sauer

Keyword(s):

Dft Calculations ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Relativistic Dft

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Frontispiece: Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6 ]2− and [IrF6 ]2−

Chemistry - A European Journal ◽

10.1002/chem.201882068 ◽

2018 ◽

Vol 24 (20) ◽

Author(s):

Pi A. B. Haase ◽

Michal Repisky ◽

Stanislav Komorovsky ◽

Jesper Bendix ◽

Stephan P. A. Sauer

Keyword(s):

Dft Calculations ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Relativistic Dft

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Relativistic DFT Calculations of Copper Hyperfine Coupling Constants: Effect of Spin−Orbit Coupling

The Journal of Physical Chemistry A ◽

10.1021/jp022671k ◽

2003 ◽

Vol 107 (29) ◽

pp. 5583-5587 ◽

Cited By ~ 11

Author(s):

Alexander C. Saladino ◽

Sarah C. Larsen

Keyword(s):

Dft Calculations ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Orbit Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Hyperfine Coupling Constants ◽

Relativistic Dft

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DFT calculations of hyperfine coupling constants of organicπradicals and comparison with empirical equations and experiment

Magnetic Resonance in Chemistry ◽

10.1002/mrc.4467 ◽

2016 ◽

Vol 54 (10) ◽

pp. 835-841 ◽

Cited By ~ 1

Author(s):

Burkhard Kirste

Keyword(s):

Dft Calculations ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Empirical Equations ◽

Hyperfine Coupling Constants

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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

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DFT Calculations of Isotropic Hyperfine Coupling Constants of Nitrogen Aromatic Radicals: The Challenge of Nitroxide Radicals

Journal of Chemical Theory and Computation ◽

10.1021/ct1006136 ◽

2010 ◽

Vol 7 (1) ◽

pp. 169-179 ◽

Cited By ~ 26

Author(s):

L. Hermosilla ◽

J. M. García de la Vega ◽

C. Sieiro ◽

P. Calle

Keyword(s):

Dft Calculations ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Nitroxide Radicals ◽

Hyperfine Coupling Constants ◽

Aromatic Radicals ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

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DFT Calculations of Proton Hyperfine Coupling Constants for [VO(H2O)5]2+: Comparison with Proton ENDOR Data

The Journal of Physical Chemistry A ◽

10.1021/jp0116003 ◽

2001 ◽

Vol 105 (36) ◽

pp. 8333-8338 ◽

Cited By ~ 27

Author(s):

Sarah C. Larsen

Keyword(s):

Dft Calculations ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Endor Data

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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

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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

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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):

Zbigniew Sojka ◽

Piotr Pietrzyk

Keyword(s):

Hyperfine Coupling ◽

Structure Sensitivity ◽

Coupling Constants ◽

Paramagnetic Species ◽

Hyperfine Coupling Constants ◽

Catalytic Surfaces

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

The Journal of Physical Chemistry A ◽

10.1021/jp070990b ◽

2007 ◽

Vol 111 (24) ◽

pp. 5294-5299 ◽

Cited By ~ 3

Author(s):

Svetlin Mitov ◽

Alexander Panchenko ◽

Emil Roduner

Keyword(s):

Spin Polarization ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Alkyl Radicals

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