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

Thomas Onak; Jojo Jaballas; Michael Barfield

doi:10.1021/ja9841097

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 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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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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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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On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

The Journal of Chemical Physics ◽

10.1063/1.4937572 ◽

2015 ◽

Vol 143 (24) ◽

pp. 244107 ◽

Cited By ~ 1

Author(s):

M. Natalia C. Zarycz ◽

Patricio F. Provasi ◽

Stephan P. A. Sauer

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Functional Theory ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Density-functional theory calculation of the nuclear magnetic resonance indirect nuclear spin—spin coupling constants in C60

Molecular Physics ◽

10.1080/0026897031000109301 ◽

2003 ◽

Vol 101 (13) ◽

pp. 1997-2002 ◽

Cited By ~ 10

Author(s):

MICHAŁ JASZUNSKI ◽

KENNETH RUUD ◽

TRYGVE HELGAKER

Keyword(s):

Density Functional Theory ◽

Nuclear Magnetic Resonance ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Coupling Constants ◽

Spin Coupling ◽

Functional Theory ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Theory Calculation

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Indirect Nuclear 77Se?77Se Spin?Spin Coupling Constants. Application of Density Functional Theory (DFT) Calculations

Structural Chemistry ◽

10.1007/s11224-005-1087-y ◽

2005 ◽

Vol 16 (1) ◽

pp. 67-71 ◽

Cited By ~ 8

Author(s):

Bernd Wrackmeyer

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Functional Theory ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Multi-configurational short-range density functional theory can describe spin–spin coupling constants of transition metal complexes

The Journal of Chemical Physics ◽

10.1063/5.0059128 ◽

2021 ◽

Vol 155 (8) ◽

pp. 084102

Author(s):

Erik Rosendahl Kjellgren ◽

Hans Jørgen Aagaard Jensen

Keyword(s):

Density Functional Theory ◽

Transition Metal Complexes ◽

Short Range ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Functional Theory ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Range Density

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Nuclear magnetic resonance spin–spin coupling constants from density functional theory: Problems and results

The Journal of Chemical Physics ◽

10.1063/1.472658 ◽

1996 ◽

Vol 105 (19) ◽

pp. 8793-8800 ◽

Cited By ~ 92

Author(s):

Olga L. Malkina ◽

Dennis R. Salahub ◽

Vladimir G. Malkin

Keyword(s):

Density Functional Theory ◽

Nuclear Magnetic Resonance ◽

Magnetic Resonance ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Functional Theory ◽

Spin Coupling Constants ◽

Resonance Spin ◽

Spin Spin Coupling

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Prediction of spin-spin coupling constants in solution based on combined density functional theory/molecular mechanics

The Journal of Chemical Physics ◽

10.1063/1.3098255 ◽

2009 ◽

Vol 130 (13) ◽

pp. 134508 ◽

Cited By ~ 37

Author(s):

Andreas Møgelhøj ◽

Kestutis Aidas ◽

Kurt V. Mikkelsen ◽

Stephan P. A. Sauer ◽

Jacob Kongsted

Keyword(s):

Density Functional Theory ◽

Molecular Mechanics ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Functional Theory ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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