DFT Calculations of Isotropic Hyperfine Coupling Constants of Nitrogen Aromatic Radicals: The Challenge of Nitroxide Radicals

L. Hermosilla; J. M. García de la Vega; C. Sieiro; P. Calle

doi:10.1021/ct1006136

DFT Calculations of Isotropic Hyperfine Coupling Constants of Nitrogen Aromatic Radicals: The Challenge of Nitroxide Radicals

Journal of Chemical Theory and Computation ◽

10.1021/ct1006136 ◽

2010 ◽

Vol 7 (1) ◽

pp. 169-179 ◽

Cited By ~ 26

Author(s):

L. Hermosilla ◽

J. M. García de la Vega ◽

C. Sieiro ◽

P. Calle

Keyword(s):

Dft Calculations ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Nitroxide Radicals ◽

Hyperfine Coupling Constants ◽

Aromatic Radicals ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

Relationships for assigning isotropic hyperfine coupling constants for a variety of aromatic radicals

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29730001762 ◽

1973 ◽

pp. 1762 ◽

Cited By ~ 12

Author(s):

David Greatorex ◽

H. Donald B. Jenkins ◽

Terence J. Kemp

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Aromatic Radicals ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

A semi-empirical approach to the estimation of ESR isotropic hyperfine coupling constants in aromatic radicals

Theoretica Chimica Acta ◽

10.1007/bf00527081 ◽

1970 ◽

Vol 16 (5) ◽

pp. 331-345 ◽

Cited By ~ 13

Author(s):

M. F. Chiu ◽

B. T. Sutcliffe

Keyword(s):

Hyperfine Coupling ◽

Empirical Approach ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Aromatic Radicals ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants ◽

Semi Empirical

Predictions of nitrogen isotropic hyperfine coupling constants in the nitroxide radicals with the aid of DF/HF calculations

Journal of Solid State Chemistry ◽

10.1016/s0022-4596(02)00022-1 ◽

2002 ◽

Vol 169 (1) ◽

pp. 75-80 ◽

Cited By ~ 10

Author(s):

A Zakrassov ◽

M Kaftory

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Nitroxide Radicals ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants ◽

Hf Calculations

Effects of Restricted Rotations and Dynamic Averaging on the Calculated Isotropic Hyperfine Coupling Constants of thebis-Dimethyl andbis-Di(trifluoromethyl) Nitroxide Radicals

The Journal of Physical Chemistry A ◽

10.1021/jp9076646 ◽

2009 ◽

Vol 113 (42) ◽

pp. 11435-11442 ◽

Cited By ~ 5

Author(s):

Saba M. Mattar ◽

Jacob Sanford

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Nitroxide Radicals ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

ChemInform Abstract: RELATIONSHIPS FOR ASSIGNING ISOTROPIC HYPERFINE COUPLING CONSTANTS FOR A VARIETY OF AROMATIC RADICALS

Chemischer Informationsdienst ◽

10.1002/chin.197401067 ◽

1974 ◽

Vol 5 (1) ◽

pp. no-no

Author(s):

DAVID GREATOREX ◽

H. DONALD JENKINS ◽

TERENCE J. KEMP

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Aromatic Radicals ◽

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

Benchmarking Isotropic Hyperfine Coupling Constants Using (QTP) DFT functionals and Coupled Cluster Theory

The Journal of Chemical Physics ◽

10.1063/5.0069928 ◽

2021 ◽

Author(s):

Zachary Wayne Windom ◽

Ajith Perera ◽

Rodney J. Bartlett

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

Study of influences of various excitation classes onab initio calculated isotropic hyperfine coupling constants

Theoretica Chimica Acta ◽

10.1007/bf01122433 ◽

1993 ◽

Vol 86 (5) ◽

pp. 429-437 ◽

Cited By ~ 36

Author(s):

B. Engels

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

Density functional theory calculations of isotropic hyperfine coupling constants of atoms and monohydrides

Chemical Physics Letters ◽

10.1016/0009-2614(95)00163-x ◽

1995 ◽

Vol 235 (5-6) ◽

pp. 614-616 ◽

Cited By ~ 11

Author(s):

Nobuhiko Ishii ◽

Tatsuo Shimizu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Hyperfine Coupling ◽

Density Functional Theory Calculations ◽

Coupling Constants ◽

Functional Theory ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants

The electronic structure of 2∑+ boron monosulphide. Comparison of GTO and STO basis sets in near Hartree-Fock calculations of the energy, dipole moment, and isotropic hyperfine coupling constants

Chemical Physics Letters ◽

10.1016/0009-2614(75)85673-9 ◽

1975 ◽

Vol 36 (1) ◽

pp. 6-10 ◽

Cited By ~ 7

Author(s):

John R. Ball ◽

Colin Thomson

Keyword(s):

Electronic Structure ◽

Dipole Moment ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Basis Sets ◽

Hyperfine Coupling Constants ◽

Hartree Fock ◽

Isotropic Hyperfine Coupling ◽

Isotropic Hyperfine Coupling Constants