Molecular Structure, Spin Density Distribution, and Hyperfine Coupling Constants of theη1{CuNO}11Adduct in the ZSM-5 Zeolite:  DFT Calculations and Comparison with EPR Data

2003 ◽  
Vol 107 (25) ◽  
pp. 6105-6113 ◽  
Author(s):  
P. Pietrzyk ◽  
W. Piskorz ◽  
Z. Sojka ◽  
E. Broclawik
Keyword(s):  
Molecular Structure ◽  
Dft Calculations ◽  
Density Distribution ◽  
Spin Density ◽  
Hyperfine Coupling ◽  
Spin Density Distribution ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants

Characterization of the negatively charged NV defect through the spin density distribution and the hyperfine coupling constants

2021 ◽  
pp. 110506
Author(s):  
Anna M. Ferrari ◽  
Khaled E. El-Kelany ◽  
Francesco S. Gentile ◽  
Maddalena D'Amore ◽  
Eleonora Romeo ◽  
...  
Keyword(s):  
Density Distribution ◽  
Spin Density ◽  
Hyperfine Coupling ◽  
Spin Density Distribution ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants

Notizen: 13C-NMR an paramagnetischen Phenylmetallocenen1: Analogie zum Benzylradikal.

1976 ◽  
Vol 31 (8) ◽  
pp. 1153-1154 ◽  
Author(s):  
Frank H. Köhler ◽  
G. Matsubayashi
Keyword(s):  
Density Distribution ◽  
Spin Density ◽  
13C Nmr ◽  
Nmr Spectra ◽  
Hyperfine Coupling ◽  
Spin Density Distribution ◽  
Coupling Constants ◽  
Methyl Radicals ◽  
Benzyl Radical ◽  
C Nmr

The 13C NMR spectra of seven phenylated paramagnetic metallocenes have been recorded. From the spectra the 13C hyperfine coupling constants A(13C) have been extracted and compared with corresponding A(1H). It is found that the phenyl A′s in nickelocenes and cobaltocenes behave as in benzyl radical being reduced by a factor of 27. This offers a new route to informations about spin density distribution in substituted methyl radicals.

Synthese, Struktur-und EPR-Untersuchungen an 57Fe-markiertem Tetra-n-butylammonium-bis(1,1-dicyanoethen-2,2-dithiolato)nitrosyleisen(I), (n-Bu4N)2 [57Fe(NO)(i-mnt)2] / Synthesis, Structural, and EPR Investigations on 57Fe Enriched Tetra-n-butylammonium- bis(1,1-dicyanoethene-2,2-dithiolato)nitrosyliron(I), (n-Bu4N)2[57Fe(NO)(i-mnt)2]

1997 ◽  
Vol 52 (8) ◽  
pp. 919-926 ◽  
Author(s):  
Einar Möller ◽  
Joachim Sieler ◽  
Reinhard Kirmse
Keyword(s):  
Molecular Structure ◽  
Density Distribution ◽  
Spin Density ◽  
Coordination Sphere ◽  
Hyperfine Coupling ◽  
Spin Density Distribution ◽  
Epr Spectra ◽  
Space Group

Abstract The molecular structure and X-as well as Q-band EPR studies of tetra-n-butylammonium-bis(1,1-dicyanoethene-2,2-dithiolato)nitrosyliron(I) enriched with 57Fe are reported, (n-Bu4N)2[Fe(NO)(i-mnt)2] crystallizes triclinically, space group P1̄ with a = 9,5147(7) Å, b = 10,4841(8) Å, c = 25,840(2) Å, α= 92,510(1)°, β= 92,895(1)°, γ= 111,156(1)° , Z = 2. The g and the hyperfine coupling tensors AN and AFe derived from the EPR spectra are rhombically-symmetric: g1 = 2,043, g2 = 2,039, g3 = 2,031, A1N = 13,8·10-4 cm-1, A2N = 11,6·10-4 cm-1, A3N = 15,2·10-4cm-1, A1Fe = 11,4·10-4cm-1, A2Fe = 15,7·10-4cm-1 and A3Fe = -2,6·10-4cm-1. The spin-density distribution within the first coordination sphere is discussed.

scholarly journals Spin Density Distribution in a Nitroxide Biradical Containing 13C-Enriched Acetylene Groups in the Bridge: DFT Calculations and EPR Investigation

2016 ◽  
Vol 47 (9) ◽  
pp. 1057-1067 ◽  
Author(s):  
A. I. Kokorin ◽  
R. B. Zaripov ◽  
O. I. Gromov ◽  
A. A. Sukhanov ◽  
T. Kálai ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Density Distribution ◽  
Spin Density ◽  
Spin Density Distribution

Local Environment of Electrons Trapped at the MgO Surface:  Spin Density on the Oxygen Ions from17O Hyperfine Coupling Constants

2004 ◽  
Vol 108 (31) ◽  
pp. 11529-11534 ◽  
Author(s):  
Mario Chiesa ◽  
Paola Martino ◽  
Elio Giamello ◽  
Cristiana Di Valentin ◽  
Annalisa del Vitto ◽  
...  
Keyword(s):  
Spin Density ◽  
Hyperfine Coupling ◽  
Local Environment ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants ◽  
Oxygen Ions ◽  
Surface Spin ◽  
Mgo Surface

scholarly journals Frontispiece: Relativistic DFT Calculations of Hyperfine Coupling Constants in 5d Hexafluorido Complexes: [ReF6 ]2− and [IrF6 ]2−

2018 ◽  
Vol 24 (20) ◽  
Author(s):  
Pi A. B. Haase ◽  
Michal Repisky ◽  
Stanislav Komorovsky ◽  
Jesper Bendix ◽  
Stephan P. A. Sauer
Keyword(s):  
Dft Calculations ◽  
Hyperfine Coupling ◽  
Coupling Constants ◽  
Hyperfine Coupling Constants ◽  
Relativistic Dft
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