Toward spectroscopic accuracy for open-shell systems: Molecular structure and hyperfine coupling constants of H2CN, H2CP, NH2, and PH2 as test cases

Cristina Puzzarini; Vincenzo Barone

doi:10.1063/1.3503763

Toward spectroscopic accuracy for open-shell systems: Molecular structure and hyperfine coupling constants of H2CN, H2CP, NH2, and PH2 as test cases

The Journal of Chemical Physics ◽

10.1063/1.3503763 ◽

2010 ◽

Vol 133 (18) ◽

pp. 184301 ◽

Cited By ~ 28

Author(s):

Cristina Puzzarini ◽

Vincenzo Barone

Keyword(s):

Molecular Structure ◽

Hyperfine Coupling ◽

Open Shell ◽

Coupling Constants ◽

Test Cases ◽

Hyperfine Coupling Constants

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Ab initio study of molecular structure and hyperfine coupling constants of 1,3,5-cycloheptatriene radical cation

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(97)00270-4 ◽

1998 ◽

Vol 428 (1-3) ◽

pp. 143-148 ◽

Cited By ~ 2

Author(s):

Yuichi Inadomi ◽

Kenji Morihashi ◽

Osamu Kikuchi

Keyword(s):

Molecular Structure ◽

Ab Initio ◽

Radical Cation ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Ab Initio Study ◽

Hyperfine Coupling Constants

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Periodic trends in parity-violating hyperfine coupling constants of open-shell diatomic molecules

Journal of Molecular Spectroscopy ◽

10.1016/j.jms.2014.01.014 ◽

2014 ◽

Vol 300 ◽

pp. 26-30 ◽

Cited By ~ 6

Author(s):

T.A. Isaev ◽

R. Berger

Keyword(s):

Hyperfine Coupling ◽

Diatomic Molecules ◽

Open Shell ◽

Coupling Constants ◽

Hyperfine Coupling Constants

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Crystal and molecular structure of the N-oxyl radicals 1,2-dihydro-3-oxo-2,2-diphenyl-3H-indole 1-oxyl and 1,2-dihydro-2,2-diphenylquinoline 1-oxyl. Attempted calculation of hyperfine coupling constants by the INDO–SCF–MO method

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/p29800000786 ◽

1980 ◽

pp. 786-791 ◽

Cited By ~ 16

Author(s):

Rois Benassi ◽

Ferdinando Taddei ◽

Lucedio Greci ◽

Leonardo Merchetti ◽

Giovanni Dario Andreetti ◽

...

Keyword(s):

Molecular Structure ◽

Hyperfine Coupling ◽

Crystal And Molecular Structure ◽

Coupling Constants ◽

Hyperfine Coupling Constants

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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

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Investigation of the molecular structure of the radical anions of some pyrimidine-type bases in aqueous solution by comparison of calculated hyperfine coupling constants with EPR resultsElectronic supplementary information (ESI) available: calculated hfc constants depending on the level of geometry optimisation and structure of the hydrogen bonded complex of a uracil radical anion with 5 water molecules. See http://www.rsc.org/suppdata/cp/b2/b207732a/

Physical Chemistry Chemical Physics ◽

10.1039/b207732a ◽

2002 ◽

Vol 5 (1) ◽

pp. 64-72 ◽

Cited By ~ 8

Author(s):

S. Naumov ◽

J. Reinhold ◽

D. Beckert

Keyword(s):

Molecular Structure ◽

Aqueous Solution ◽

Radical Anion ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Supplementary Information ◽

Water Molecules ◽

Radical Anions ◽

Hyperfine Coupling Constants ◽

Geometry Optimisation

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ChemInform Abstract: CRYSTAL AND MOLECULAR STRUCTURE OF THE N-OXYL RADICALS 1,2-DIHYDRO-3-OXO-2,2-DIPHENYL-3H-INDOLE 1-OXYL AND 1,2-DIHYDRO-2,2-DIPHENYLQUINOLINE 1-OXYL. ATTEMPTED CALCULATION OF HYPERFINE COUPLING CONSTANTS BY THE INDO-SCF-MO METHOD

Chemischer Informationsdienst ◽

10.1002/chin.198029081 ◽

1980 ◽

Vol 11 (29) ◽

Author(s):

R. BENASSI ◽

F. TADDEI ◽

L. GRECI ◽

L. MARCHETTI ◽

G. D. ANDREETTI ◽

...

Keyword(s):

Molecular Structure ◽

Hyperfine Coupling ◽

Crystal And Molecular Structure ◽

Coupling Constants ◽

Hyperfine Coupling Constants

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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

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Theory of hyperfine coupling constants of solvated molecules: Applications involving methyl and ClO2 radicals in different solvents

The Journal of Chemical Physics ◽

10.1063/1.470858 ◽

1996 ◽

Vol 104 (2) ◽

pp. 629-635 ◽

Cited By ~ 12

Author(s):

Berta Fernández ◽

Ove Christiansen ◽

Ota Bludsky ◽

Poul Jo/rgensen ◽

Kurt V. Mikkelsen

Keyword(s):

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Solvated Molecules

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Paramagnetic species on catalytic surfaces—DFT investigations into structure sensitivity of the hyperfine coupling constants

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2003.10.043 ◽

2004 ◽

Vol 60 (6) ◽

pp. 1257-1265 ◽

Cited By ~ 4

Author(s):

Zbigniew Sojka ◽

Piotr Pietrzyk

Keyword(s):

Hyperfine Coupling ◽

Structure Sensitivity ◽

Coupling Constants ◽

Paramagnetic Species ◽

Hyperfine Coupling Constants ◽

Catalytic Surfaces

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Spin Polarization, Delocalization, and the Effect of Nonplanarity in Hyperfine Coupling Constants of Perfluorinated Alkyl Radicals

The Journal of Physical Chemistry A ◽

10.1021/jp070990b ◽

2007 ◽

Vol 111 (24) ◽

pp. 5294-5299 ◽

Cited By ~ 3

Author(s):

Svetlin Mitov ◽

Alexander Panchenko ◽

Emil Roduner

Keyword(s):

Spin Polarization ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Alkyl Radicals

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