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

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

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

2009 ◽  
Vol 130 (13) ◽  
pp. 134508 ◽  
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

Density Functional Theory (DFT) Calculations of Indirect Nuclear Spin-Spin Coupling Constants 1J(31P, 13C) in λ3-Phosphaalkynes

2003 ◽  
Vol 58 (11) ◽  
pp. 1041-1044 ◽  
Author(s):  
Bernd Wrackmeyer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Strong Dependence ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Positive Sign ◽  
Spin Orbital ◽  
Functional Theory ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

The calculation of the spin-spin coupling constants 1J(31P,≡13C) of λ3-1-phosphaalkynes P≡C-R (R = H, Me, tBu, Ph, SiMe3 and NMe2) using density functional theory (DFT) have revealed a positive sign of this coupling constant in agreement with the experiment for P≡C-tBu. The calculations have shown that the Fermi contact (FC) contribution to this coupling is negative [in contrast to FC for 1J(14N,≡13C) in the corresponding nitriles], and that the positive sign of 1J(31P,≡13C) is the result of significant contributions arising from spin-dipole (SD) and paramagnetic spin-orbital (PSO) terms. Coupling constants were also calculated for some representative λ3-phosphorus compounds containing two- and three-coordinate phosphorus, indicating the strong dependence of the FC term on the geometry at the phosphorus atom.

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