Hyperfine Coupling Constants of the Cyclohexadienyl Radical in Benzene and Dilute Aqueous Solution

Iain McKenzie; Robert Scheuermann; Stephen P. Cottrell; James S. Lord; Ian M. Tucker

doi:10.1021/jp4068763

Hyperfine Coupling Constants of the Cyclohexadienyl Radical in Benzene and Dilute Aqueous Solution

The Journal of Physical Chemistry B ◽

10.1021/jp4068763 ◽

2013 ◽

Vol 117 (43) ◽

pp. 13614-13618 ◽

Cited By ~ 3

Author(s):

Iain McKenzie ◽

Robert Scheuermann ◽

Stephen P. Cottrell ◽

James S. Lord ◽

Ian M. Tucker

Keyword(s):

Aqueous Solution ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Dilute Aqueous Solution ◽

Cyclohexadienyl Radical

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A theoretical investigation of the effect of a sodium cation on the proton–electron hyperfine coupling constants of the cyclohexadienyl radical and some consequences for the muonium-substituted cyclohexadienyl radical, C6H6Mu, formed in zeolites

Physica B Condensed Matter ◽

10.1016/s0921-4526(00)00291-x ◽

2000 ◽

Vol 289-290 ◽

pp. 598-602 ◽

Cited By ~ 11

Author(s):

Brian Webster ◽

Roderick M. Macrae

Keyword(s):

Theoretical Investigation ◽

Hyperfine Coupling ◽

Sodium Cation ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Cyclohexadienyl Radical

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Hyperfine coupling constants of dimethyl nitroxide in aqueous solution: Car–Parrinello molecular dynamics and discrete-continuum approaches

Chemical Physics Letters ◽

10.1016/j.cplett.2004.07.054 ◽

2004 ◽

Vol 395 (1-3) ◽

pp. 120-126 ◽

Cited By ~ 28

Author(s):

Michele Pavone ◽

Caterina Benzi ◽

Filippo De Angelis ◽

Vincenzo Barone

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants

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1H and13C Hyperfine Coupling Constants of the Tryptophanyl Cation Radical in Aqueous Solution from Microsecond Time-Resolved CIDNP

The Journal of Physical Chemistry B ◽

10.1021/jp073385h ◽

2007 ◽

Vol 111 (38) ◽

pp. 11221-11227 ◽

Cited By ~ 36

Author(s):

Alexey S. Kiryutin ◽

Olga B. Morozova ◽

Lars T. Kuhn ◽

Alexandra V. Yurkovskaya ◽

P. J. Hore

Keyword(s):

Aqueous Solution ◽

Hyperfine Coupling ◽

Cation Radical ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Time Resolved

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Further Insights into the Environmental Effects on the Computed Hyperfine Coupling Constants of Nitroxides in Aqueous Solution

The Journal of Physical Chemistry B ◽

10.1021/jp906828v ◽

2009 ◽

Vol 113 (45) ◽

pp. 15047-15056 ◽

Cited By ~ 17

Author(s):

Céline Houriez ◽

Nicolas Ferré ◽

Didier Siri ◽

Michel Masella

Keyword(s):

Aqueous Solution ◽

Environmental Effects ◽

Hyperfine Coupling ◽

Coupling Constants ◽

Hyperfine Coupling Constants

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Tautomers of the N-centered radical generated by reaction of SO4˙– with N1-substituted cytosines in aqueous solution. Calculation of isotropic hyperfine coupling constants by a density functional method

Journal of the Chemical Society Perkin Transactions 2 ◽

10.1039/b101680f ◽

2001 ◽

pp. 1648-1653 ◽

Cited By ~ 14

Author(s):

Sergej Naumov ◽

Knut Hildenbrand ◽

Clemens von Sonntag

Keyword(s):

Aqueous Solution ◽

Density Functional ◽

Hyperfine Coupling ◽

Density Functional Method ◽

Functional Method ◽

Coupling Constants ◽

Hyperfine Coupling Constants ◽

Isotropic Hyperfine Coupling ◽

Isotropic 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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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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