Spin Density Distribution of α-Nitronyl Aminoxyl Radicals from Experimental and ab Initio Calculated ESR Isotropic Hyperfine Coupling Constants

Joan Cirujeda; José Vidal-Gancedo; Oriol Jürgens; Fernando Mota; Juan J. Novoa; Concepció Rovira; Jaume Veciana

doi:10.1021/ja0004884

Spin Density Distribution of α-Nitronyl Aminoxyl Radicals from Experimental and ab Initio Calculated ESR Isotropic Hyperfine Coupling Constants

Journal of the American Chemical Society ◽

10.1021/ja0004884 ◽

2000 ◽

Vol 122 (46) ◽

pp. 11393-11405 ◽

Cited By ~ 42

Author(s):

Joan Cirujeda ◽

José Vidal-Gancedo ◽

Oriol Jürgens ◽

Fernando Mota ◽

Juan J. Novoa ◽

...

Keyword(s):

Density Distribution ◽

Ab Initio ◽

Spin Density ◽

Hyperfine Coupling ◽

Spin Density Distribution ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants ◽

Aminoxyl Radicals

Ab initio quadratic configuration interaction calculation of the isotropic hyperfine coupling constants in the ethyl radical

The Journal of Physical Chemistry ◽

10.1021/j100169a029 ◽

1991 ◽

Vol 95 (16) ◽

pp. 6198-6201 ◽

Cited By ~ 17

Author(s):

Ian Carmichael

Keyword(s):

Ab Initio ◽

Configuration Interaction ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Ethyl Radical ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

Ab initio calculations of isotropic hyperfine coupling constants in β-ketoenolyl radicals

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(93)87207-t ◽

1993 ◽

Vol 287 ◽

pp. 89-92 ◽

Cited By ~ 6

Author(s):

Alessandro Fortunelli ◽

Oriano Salvetti

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

Ab initio calculations of isotropic hyperfine coupling constants in ?-ketoenolyl radicals

International Journal of Quantum Chemistry ◽

10.1002/qua.560520110 ◽

1994 ◽

Vol 52 (1) ◽

pp. 97-108 ◽

Cited By ~ 10

Author(s):

Alessandro Fortunelli

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

Ab initio quadratic configuration interaction calculations of isotropic hyperfine coupling constants

The Journal of Physical Chemistry ◽

10.1021/j100154a025 ◽

1991 ◽

Vol 95 (1) ◽

pp. 108-111 ◽

Cited By ~ 28

Author(s):

Ian Carmichael

Keyword(s):

Ab Initio ◽

Configuration Interaction ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants ◽

Configuration Interaction Calculations

Feynman path integral – ab initio study of the isotropic hyperfine coupling constants of the muonium substituted ethyl radical CH2MuCH2

Chemical Physics Letters ◽

10.1016/j.cplett.2004.12.053 ◽

2005 ◽

Vol 402 (4-6) ◽

pp. 346-351 ◽

Cited By ~ 5

Author(s):

Rafael Ramírez ◽

Joachim Schulte ◽

Michael C. Böhm

Keyword(s):

Ab Initio ◽

Path Integral ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Feynman Path Integral ◽

Ab Initio Study ◽

Feynman Path ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

Molecular structures, vibrational frequencies and isotropic hyperfine coupling constants of FeF3 and MnF2: an ab initio molecular orbital study

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(99)00004-4 ◽

1999 ◽

Vol 488 (1-3) ◽

pp. 195-206 ◽

Cited By ~ 5

Author(s):

G. Scholz ◽

R. Stösser

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Hyperfine Coupling ◽

Vibrational Frequencies ◽

Molecular Structures ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Molecular Orbital Study ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

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

The Journal of Physical Chemistry B ◽

10.1021/jp034173x ◽

2003 ◽

Vol 107 (25) ◽

pp. 6105-6113 ◽

Cited By ~ 27

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

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2021.110506 ◽

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

An ab initio study of the electronic structure and isotropic hyperfine coupling constants of HCO, FCO, and HBF using different gaussian basis sets

International Journal of Quantum Chemistry ◽

10.1002/qua.560080832 ◽

2009 ◽

Vol 8 (S8) ◽

pp. 277-284 ◽

Cited By ~ 8

Author(s):

Colin Thomson ◽

Douglas A. Brotchie

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Basis Sets ◽

Ab Initio Study ◽

Gaussian Basis Sets ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

Effects of static and dynamic perturbations on isotropic hyperfine coupling constants in some quinone radicals

Magnetic Resonance in Chemistry ◽

10.1002/mrc.1521 ◽

2005 ◽

Vol 43 (3) ◽

pp. 231-234 ◽

Cited By ~ 1

Author(s):

S. L. Fiedler ◽

J. Eloranta

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants