Mechanism of Spin–Orbit Effects on the Ligand NMR Chemical Shift in Transition-Metal Complexes: Linking NMR to EPR

2014 ◽  
Vol 10 (4) ◽  
pp. 1489-1499 ◽  
Author(s):  
Jan Vícha ◽  
Michal Straka ◽  
Markéta L. Munzarová ◽  
Radek Marek
Keyword(s):  
Chemical Shift ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Spin Orbit ◽  
Nmr Chemical Shift

scholarly journals 1,3,5-Triaza-7-Phosphaadamantane (PTA) as a 31P NMR Probe for Organometallic Transition Metal Complexes in Solution

Molecules ◽  
2021 ◽  
Vol 26 (5) ◽  
pp. 1390 ◽  
Author(s):  
Ilya G. Shenderovich
Keyword(s):  
Chemical Shift ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Density Functional ◽  
Molecular Structures ◽  
Basis Sets ◽  
Functional Theory ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Due to the rigid structure of 1,3,5-triaza-7-phosphaadamantane (PTA), its 31P chemical shift solely depends on non-covalent interactions in which the molecule is involved. The maximum range of change caused by the most common of these, hydrogen bonding, is only 6 ppm, because the active site is one of the PTA nitrogen atoms. In contrast, when the PTA phosphorus atom is coordinated to a metal, the range of change exceeds 100 ppm. This feature can be used to support or reject specific structural models of organometallic transition metal complexes in solution by comparing the experimental and Density Functional Theory (DFT) calculated values of this 31P chemical shift. This approach has been tested on a variety of the metals of groups 8–12 and molecular structures. General recommendations for appropriate basis sets are reported.

Calculation of electronic g-tensors for transition metal complexes using hybrid density functionals and atomic meanfield spin-orbit operators

2002 ◽  
Vol 23 (8) ◽  
pp. 794-803 ◽  
Author(s):  
Martin Kaupp ◽  
Roman Reviakine ◽  
Olga L. Malkina ◽  
Alexei Arbuznikov ◽  
Bernd Schimmelpfennig ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Spin Orbit ◽  
Density Functionals

Influence of Electronic Spin and Spin–Orbit Coupling on Decoherence in Mononuclear Transition Metal Complexes

2014 ◽  
Vol 136 (21) ◽  
pp. 7623-7626 ◽  
Author(s):  
Michael J. Graham ◽  
Joseph M. Zadrozny ◽  
Muhandis Shiddiq ◽  
John S. Anderson ◽  
Majed S. Fataftah ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Electronic Spin
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