Density Functional Calculations of 19-Electron Organometallic Molecules. A Comparison of Calculated and Observed Anisotropic Hyperfine Coupling Constants for the CpCo(CO)2-Anion. Implications for Determining Orbital Spin Populations from EPR Data

1998 ◽  
Vol 120 (5) ◽  
pp. 942-947 ◽  
Author(s):  
Dale A. Braden ◽  
David R. Tyler
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants ◽  
Anisotropic Hyperfine ◽  
Organometallic Molecules ◽  
Spin Populations ◽  
Orbital Spin

Density Functional Calculations on Alanine-Derived Radicals:  Influence of Molecular Environment on EPR Hyperfine Coupling Constants

2001 ◽  
Vol 105 (38) ◽  
pp. 8794-8804 ◽  
Author(s):  
E. Pauwels ◽  
V. Van Speybroeck ◽  
P. Lahorte ◽  
M. Waroquier
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants

Density functional calculations of isotropic hyperfine coupling constants of radical cations

1993 ◽  
Vol 99 (12) ◽  
pp. 9756-9763 ◽  
Author(s):  
Leif A. Eriksson ◽  
Vladimir G. Malkin ◽  
Olga L. Malkina ◽  
Dennis R. Salahub
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Hyperfine Coupling ◽  
Radical Cations ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants ◽  
Isotropic Hyperfine Coupling ◽  
Isotropic Hyperfine Coupling Constants

Density Functional Calculations of Hyperfine Coupling Constants in Alanine-Derived Radicals

1999 ◽  
Vol 103 (33) ◽  
pp. 6650-6657 ◽  
Author(s):  
Philippe Lahorte ◽  
Frank De Proft ◽  
Gauthier Vanhaelewyn ◽  
Bert Masschaele ◽  
Peter Cauwels ◽  
...  
Keyword(s):  
Density Functional Calculations ◽  
Density Functional ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants

A [3Fe–3S]3+ cluster with exclusively μ-sulfide donors

2016 ◽  
Vol 52 (6) ◽  
pp. 1174-1177 ◽  
Author(s):  
Yousoon Lee ◽  
Ie-Rang Jeon ◽  
Khalil A. Abboud ◽  
Ricardo García-Serres ◽  
Jason Shearer ◽  
...  
Keyword(s):  
Mössbauer Spectroscopy ◽  
Ground State ◽  
Hyperfine Coupling ◽  
Mossbauer Spectroscopy ◽  
Variable Temperature ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants ◽  
Mößbauer Spectroscopy ◽  
Pyramidal Geometry ◽  
Anisotropic Hyperfine

A [3Fe–3(μ-S)]3+ cluster is reported in which each ferric center has a distorted trigonal pyramidal geometry, with an S = 1/2 ground state for the cluster and unusually anisotropic hyperfine coupling constants as determined by variable temperature magnetometry and Mössbauer spectroscopy.

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