Kohn–Sham calculations of NMR shifts for paramagnetic 3d metal complexes: protocols, delocalization error, and the curious amide proton shifts of a high-spin iron(ii) macrocycle complex

2016 ◽  
Vol 18 (31) ◽  
pp. 21051-21068 ◽  
Author(s):  
Bob Martin ◽  
Jochen Autschbach
Keyword(s):  
Metal Complexes ◽  
Spin Density ◽  
High Spin ◽  
Chemical Shifts ◽  
Amide Proton ◽  
3D Metal Complexes ◽  
High Spin Iron

Ligand chemical shifts (pNMR shifts) are analyzed using DFT. A large difference in the amide proton shifts of a high-spin Fe(ii) complex arises from O → Fe dative bonding which only transfers β spin density to the metal.

Consequences of Fluorine Atom Bridging and Increasing Metal Atom Spin Density for the Low Temperature Magnetism of the Series. Na3[FeF6],[NH4]3[FeF6], [Co(NH3)6][FeF6] and [NH4CoFeF6]

1996 ◽  
Vol 453 ◽  
Author(s):  
W. M. Reiff ◽  
M. J. Kweicien ◽  
M. A. Subramanian
Keyword(s):  
Mössbauer Spectroscopy ◽  
Low Temperature ◽  
Spin Density ◽  
High Spin ◽  
Metal Atom ◽  
Fluorine Atom ◽  
Mossbauer Spectroscopy ◽  
Ac Susceptibility ◽  
Mößbauer Spectroscopy ◽  
High Spin Iron

AbstractAspects of the low temperature magnetism of some distorted cryolite-like compounds of high-spin iron III, namely Na3[FeF6], [NH4]3[FeF6] are presented. The behavior of these systems is compared to iron-57 Mössbauer spectroscopy and ac-susceptibility results for the related [Co(NH3)6][FeF6] and the modified pyrochlore [NH4CoFeF6] obtained via thermolysis of [Co(NH3)6][FeF6] under nitrogen.

scholarly journals Spin-crossover and high-spin iron(ii) complexes as chemical shift19F magnetic resonance thermometers

2017 ◽  
Vol 8 (3) ◽  
pp. 2448-2456 ◽  
Author(s):  
Agnes E. Thorarinsdottir ◽  
Alexandra I. Gaudette ◽  
T. David Harris
Keyword(s):  
Magnetic Resonance ◽  
Chemical Shift ◽  
Transition Metal ◽  
Metal Complexes ◽  
High Spin ◽  
Transition Metal Complexes ◽  
Spin Crossover ◽  
Potential Utility ◽  
High Spin Iron

The potential utility of paramagnetic transition metal complexes as chemical shift19F magnetic resonance (MR) thermometers is demonstrated.

High-Spin Metal Complexes Containing a Ferromagnetically Coupled Tris(semiquinone) Ligand

2002 ◽  
Vol 41 (5) ◽  
pp. 1086-1092 ◽  
Author(s):  
Andrea Caneschi ◽  
Andrea Dei ◽  
Christopher P. Mussari ◽  
David A. Shultz ◽  
Lorenzo Sorace ◽  
...  
Keyword(s):  
Metal Complexes ◽  
High Spin

Spin density distribution in oxamato-type transition metal complexes

Polyhedron ◽  
2007 ◽  
Vol 26 (9-11) ◽  
pp. 1773-1775 ◽  
Author(s):  
Björn Bräuer ◽  
Tobias Rüffer ◽  
Reinhard Kirmse ◽  
Jan Griebel ◽  
Florian Weigend ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Complexes ◽  
Density Distribution ◽  
Spin Density ◽  
Transition Metal Complexes ◽  
Spin Density Distribution ◽  
Type Transition

Synthetic, Structural, and Spectroscopic Characterization of a Novel Family of High-Spin Iron(II) [(β-Diketiminate)(phosphanylphosphido)] Complexes

2017 ◽  
Vol 56 (18) ◽  
pp. 11030-11042 ◽  
Author(s):  
Rafał Grubba ◽  
Kinga Kaniewska ◽  
Łukasz Ponikiewski ◽  
Beata Cristóvão ◽  
Wiesława Ferenc ◽  
...  
Keyword(s):  
High Spin ◽  
Spectroscopic Characterization ◽  
High Spin Iron
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