A Theoretical Investigation of One-Bond Phosphorus−Phosphorus Indirect Nuclear Spin−Spin Coupling Tensors,1J(31P,31P), Using Density Functional Theory

Theoretical Investigation ◽

Nuclear Spin ◽

Density Functional ◽

Spin Coupling ◽

Functional Theory ◽

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

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):

Nuclear Spin ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Functional Theory ◽

Spin Coupling Constants ◽

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 ◽

Nuclear Spin ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Functional Theory ◽

Spin Coupling Constants ◽

A density functional theory of the Fermi contact contribution to the nuclear spin-spin coupling constant

Chemical Physics Letters ◽

10.1016/0009-2614(95)00073-d ◽

1995 ◽

Vol 234 (4-6) ◽

pp. 319-322 ◽

Cited By ~ 5

Author(s):

Christopher J. Grayce ◽

Robert A. Harris

Keyword(s):

Nuclear Spin ◽

Density Functional ◽

Spin Coupling ◽

Coupling Constant ◽

Spin Coupling Constant ◽

Functional Theory ◽

Fermi Contact ◽

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

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):

Nuclear Spin ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Orbit ◽

Density Functional Theory Study ◽

Functional Theory ◽

Spin Coupling Constants ◽

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):

Nuclear Spin ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Hybrid Density Functional

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):

Perturbation Theory ◽

Nuclear Spin ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Functional Theory ◽

Boron Hydrides ◽

Spin Coupling Constants ◽

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

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):

Excited States ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Functional Theory ◽

Spin Coupling Constants ◽

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):

Nuclear Magnetic Resonance ◽

Density Functional ◽

Density Functional Theory Calculation ◽

Coupling Constants ◽

Spin Coupling ◽

Functional Theory ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Theory Calculation

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):

Dft Calculations ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Functional Theory ◽

Spin Coupling Constants ◽

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

10.1063/5.0059128 ◽

2021 ◽

Vol 155 (8) ◽

pp. 084102

Author(s):

Erik Rosendahl Kjellgren ◽

Hans Jørgen Aagaard Jensen

Keyword(s):

Transition Metal Complexes ◽

Short Range ◽

Density Functional ◽

Coupling Constants ◽

Spin Coupling ◽

Functional Theory ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Range Density