Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. I. Formalism and scalar relativistic results for heavy metal compounds

Jochen Autschbach; Tom Ziegler

doi:10.1063/1.481874

Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. I. Formalism and scalar relativistic results for heavy metal compounds

The Journal of Chemical Physics ◽

10.1063/1.481874 ◽

2000 ◽

Vol 113 (3) ◽

pp. 936-947 ◽

Cited By ~ 178

Author(s):

Jochen Autschbach ◽

Tom Ziegler

Keyword(s):

Heavy Metal ◽

Nuclear Spin ◽

Density Functional Calculations ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Metal Compounds ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. II. Spin–orbit coupling effects and anisotropies

The Journal of Chemical Physics ◽

10.1063/1.1321310 ◽

2000 ◽

Vol 113 (21) ◽

pp. 9410-9418 ◽

Cited By ~ 155

Author(s):

Jochen Autschbach ◽

Tom Ziegler

Keyword(s):

Nuclear Spin ◽

Density Functional Calculations ◽

Density Functional ◽

Coupling Constants ◽

Orbit Coupling ◽

Spin Coupling ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Density-functional calculations of the nuclear magnetic shielding and indirect nuclear spin–spin coupling constants of three isomers of C20

Molecular Physics ◽

10.1080/00268970802467994 ◽

2008 ◽

Vol 106 (20) ◽

pp. 2357-2365 ◽

Cited By ~ 2

Author(s):

Ola B. Lutnæs ◽

Trygve Helgaker ◽

Michał Jaszuński

Keyword(s):

Nuclear Spin ◽

Density Functional Calculations ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Magnetic Shielding ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Nuclear Magnetic

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Vibrational corrections to indirect nuclear spin–spin coupling constants calculated by density-functional theory

The Journal of Chemical Physics ◽

10.1063/1.1569846 ◽

2003 ◽

Vol 118 (21) ◽

pp. 9572-9581 ◽

Cited By ~ 110

Author(s):

Torgeir A. Ruden ◽

Ola B. Lutnæs ◽

Trygve Helgaker ◽

Kenneth Ruud

Keyword(s):

Density Functional Theory ◽

Nuclear Spin ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Functional Theory ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Density-Functional and Coupled-Cluster Singles-and-Doubles Calculations of the Nuclear Shielding and Indirect Nuclear Spin−Spin Coupling Constants of o-Benzyne

Journal of Chemical Theory and Computation ◽

10.1021/ct600234n ◽

2006 ◽

Vol 3 (1) ◽

pp. 86-94 ◽

Cited By ~ 31

Author(s):

Trygve Helgaker ◽

Michał Jaszuński

Keyword(s):

Nuclear Spin ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Coupled Cluster ◽

Nuclear Shielding ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Indirect nuclear spin–spin coupling constants in 1,2-diboretane-3-ylidene, a homoaromatic system withπ andσ 3c/2e bonds. Comparison of experimental data with calculations using density functional theory(DFT)

Magnetic Resonance in Chemistry ◽

10.1002/mrc.1372 ◽

2004 ◽

Vol 42 (6) ◽

pp. 490-495 ◽

Cited By ~ 15

Author(s):

Bernd Wrackmeyer ◽

Armin Berndt

Keyword(s):

Experimental Data ◽

Density Functional Theory ◽

Nuclear Spin ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Functional Theory ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Magnitude of Finite-Nucleus-Size Effects in Relativistic Density Functional Computations of Indirect NMR Nuclear Spin-Spin Coupling Constants

ChemPhysChem ◽

10.1002/cphc.200900271 ◽

2009 ◽

Vol 10 (13) ◽

pp. 2274-2283 ◽

Cited By ~ 49

Author(s):

Jochen Autschbach

Keyword(s):

Nuclear Spin ◽

Size Effects ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Nucleus Size ◽

Finite Nucleus ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Density Functional Computations

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Density functional theory study of indirect nuclear spin-spin coupling constants with spin-orbit corrections

The Journal of Chemical Physics ◽

10.1063/1.1947190 ◽

2005 ◽

Vol 123 (1) ◽

pp. 014101 ◽

Cited By ~ 12

Author(s):

Corneliu I. Oprea ◽

Zilvinas Rinkevicius ◽

Olav Vahtras ◽

Hans Ågren ◽

Kenneth Ruud

Keyword(s):

Density Functional Theory ◽

Nuclear Spin ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Orbit ◽

Density Functional Theory Study ◽

Functional Theory ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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The performance of hybrid density functional theory for the calculation of indirect nuclear spin–spin coupling constants in substituted hydrocarbons

Magnetic Resonance in Chemistry ◽

10.1002/mrc.1457 ◽

2004 ◽

Vol 42 (S1) ◽

pp. S117-S127 ◽

Cited By ~ 54

Author(s):

Ola B. Lutnæs ◽

Torgeir A. Ruden ◽

Trygve Helgaker

Keyword(s):

Density Functional Theory ◽

Nuclear Spin ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Hybrid Density Functional

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Density Functional Theory/Finite Perturbation Theory Calculations of Nuclear Spin−Spin Coupling Constants for Polyhedral Carboranes and Boron Hydrides

Journal of the American Chemical Society ◽

10.1021/ja9841097 ◽

1999 ◽

Vol 121 (12) ◽

pp. 2850-2856 ◽

Cited By ~ 36

Author(s):

Thomas Onak ◽

Jojo Jaballas ◽

Michael Barfield

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Nuclear Spin ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Functional Theory ◽

Boron Hydrides ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Vibrational and thermal averaging of the indirect nuclear spin-spin coupling constants of CH4, SiH4, GeH4 and SnH4

Molecular Physics ◽

10.1080/00268979709482780 ◽

1997 ◽

Vol 91 (5) ◽

pp. 897-907 ◽

Cited By ~ 5

Author(s):

SHEELA KIRPEKAR ◽

THOMAS ENEVOLDSEN ◽

JENS ODDERSHEDE ◽

WILLIAM RAYNES

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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