High-Field Electron Paramagnetic Resonance and Density Functional Theory Study of Stable Organic Radicals in Lignin: Influence of the Extraction Process, Botanical Origin, and Protonation Reactions on the Radical g Tensor

Christian Bährle; Thomas U. Nick; Marina Bennati; Gunnar Jeschke; Frédéric Vogel

doi:10.1021/acs.jpca.5b02200

High-Field Electron Paramagnetic Resonance and Density Functional Theory Study of Stable Organic Radicals in Lignin: Influence of the Extraction Process, Botanical Origin, and Protonation Reactions on the Radical g Tensor

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.5b02200 ◽

2015 ◽

Vol 119 (24) ◽

pp. 6475-6482 ◽

Cited By ~ 34

Author(s):

Christian Bährle ◽

Thomas U. Nick ◽

Marina Bennati ◽

Gunnar Jeschke ◽

Frédéric Vogel

Keyword(s):

Density Functional Theory ◽

High Field ◽

Density Functional ◽

Extraction Process ◽

Organic Radicals ◽

Botanical Origin ◽

Density Functional Theory Study ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Electron Paramagnetic

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Advanced Electron Paramagnetic Resonance and Density Functional Theory Study of a {2Fe3S} Cluster Mimicking the Active Site of [FeFe] Hydrogenase

Journal of the American Chemical Society ◽

10.1021/ja107793e ◽

2010 ◽

Vol 132 (49) ◽

pp. 17578-17587 ◽

Cited By ~ 16

Author(s):

Alexey Silakov ◽

Jennifer L. Shaw ◽

Eduard J. Reijerse ◽

Wolfgang Lubitz

Keyword(s):

Density Functional Theory ◽

Electron Paramagnetic Resonance ◽

Active Site ◽

Density Functional ◽

Density Functional Theory Study ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Electron Paramagnetic

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Syntheses, X-ray Structures, Solid State High-Field Electron Paramagnetic Resonance, and Density-Functional Theory Investigations on Chloro and Aqua MnIIMononuclear Complexes with Amino-Pyridine Pentadentate Ligands

Inorganic Chemistry ◽

10.1021/ic801943n ◽

2008 ◽

Vol 47 (23) ◽

pp. 11444-11444 ◽

Cited By ~ 1

Author(s):

Christelle Hureau ◽

Sihem Groni ◽

Régis Guillot ◽

Geneviève Blondin ◽

Carole Duboc ◽

...

Keyword(s):

Density Functional Theory ◽

Electron Paramagnetic Resonance ◽

Solid State ◽

High Field ◽

Density Functional ◽

Paramagnetic Resonance ◽

Functional Theory ◽

X Ray ◽

Pentadentate Ligands ◽

Electron Paramagnetic

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1H NMR, Electron Paramagnetic Resonance, and Density Functional Theory Study of Dinuclear Pentaammineruthenium Dicyanamidobenzene Complexes

Inorganic Chemistry ◽

10.1021/ic2016403 ◽

2012 ◽

Vol 51 (3) ◽

pp. 1400-1407 ◽

Cited By ~ 10

Author(s):

Mark L. Naklicki ◽

Serge I. Gorelsky ◽

Wolfgang Kaim ◽

Biprajit Sarkar ◽

Robert J. Crutchley

Keyword(s):

Density Functional Theory ◽

Electron Paramagnetic Resonance ◽

1H Nmr ◽

Density Functional ◽

Density Functional Theory Study ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Electron Paramagnetic

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The photoactive nitrogen impurity in nitrogen-doped zirconium titanate (N-ZrTiO4): a combined electron paramagnetic resonance and density functional theory study

Journal of Materials Chemistry A ◽

10.1039/c7ta03047a ◽

2017 ◽

Vol 5 (25) ◽

pp. 13062-13071 ◽

Cited By ~ 5

Author(s):

Valeria Polliotto ◽

Elisa Albanese ◽

Stefano Livraghi ◽

Gianfranco Pacchioni ◽

Elio Giamello

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Zirconium Titanate ◽

Density Functional Theory Study ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Nitrogen Doped ◽

Nitrogen Impurity ◽

Electron Paramagnetic ◽

Paramagnetic Centres

Nitrogen insertion in ZrTiO4 introduces photosensitive paramagnetic centres altering the magnetic and the optical properties of the bare material.

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Mechanism of the Cyclo-Oligomerisation of C2H2on Anatase TiO2(101) and (001) Surfaces and Their Reduction: An Electron Paramagnetic Resonance and Density Functional Theory Study

ChemPlusChem ◽

10.1002/cplu.201500383 ◽

2015 ◽

Vol 81 (1) ◽

pp. 64-72 ◽

Cited By ~ 4

Author(s):

Hsin-Yi Tiffany Chen ◽

Stefano Livraghi ◽

Elio Giamello ◽

Gianfranco Pacchioni

Keyword(s):

Density Functional Theory ◽

Electron Paramagnetic Resonance ◽

Density Functional ◽

Anatase Tio2 ◽

Density Functional Theory Study ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Electron Paramagnetic

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Nature of Paramagnetic Species in Nitrogen-Doped SnO2: A Combined Electron Paramagnetic Resonance and Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.5b09613 ◽

2015 ◽

Vol 119 (48) ◽

pp. 26895-26903 ◽

Cited By ~ 14

Author(s):

Elisa Albanese ◽

Cristiana Di Valentin ◽

Gianfranco Pacchioni ◽

Frédéric Sauvage ◽

Stefano Livraghi ◽

...

Keyword(s):

Density Functional Theory ◽

Electron Paramagnetic Resonance ◽

Density Functional ◽

Paramagnetic Species ◽

Density Functional Theory Study ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Nitrogen Doped ◽

Electron Paramagnetic

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Syntheses, X-ray Structures, Solid State High-Field Electron Paramagnetic Resonance, and Density-Functional Theory Investigations on Chloro and Aqua MnIIMononuclear Complexes with Amino-Pyridine Pentadentate Ligands

Inorganic Chemistry ◽

10.1021/ic800551u ◽

2008 ◽

Vol 47 (20) ◽

pp. 9238-9247 ◽

Cited By ~ 25

Author(s):

Christelle Hureau ◽

Sihem Groni ◽

Régis Guillot ◽

Geneviève Blondin ◽

Carole Duboc ◽

...

Keyword(s):

Density Functional Theory ◽

Electron Paramagnetic Resonance ◽

Solid State ◽

High Field ◽

Density Functional ◽

Paramagnetic Resonance ◽

Functional Theory ◽

X Ray ◽

Pentadentate Ligands ◽

Electron Paramagnetic

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Origin of the Zero-Field Splitting in Mononuclear Octahedral Dihalide MnIIComplexes: An Investigation by Multifrequency High-Field Electron Paramagnetic Resonance and Density Functional Theory

Inorganic Chemistry ◽

10.1021/ic062384l ◽

2007 ◽

Vol 46 (12) ◽

pp. 4905-4916 ◽

Cited By ~ 87

Author(s):

Carole Duboc ◽

Thida Phoeung ◽

Samir Zein ◽

Jacques Pécaut ◽

Marie-Noëlle Collomb ◽

...

Keyword(s):

Density Functional Theory ◽

Electron Paramagnetic Resonance ◽

High Field ◽

Density Functional ◽

Zero Field ◽

Zero Field Splitting ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Field Splitting ◽

Electron Paramagnetic

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Density Functional Theory Study of the Electron Paramagnetic Resonance Parameters and the Magnetic Circular Dichroism Spectrum for Model Compounds of Dimethyl Sulfoxide Reductase

Inorganic Chemistry ◽

10.1021/ic901888q ◽

2010 ◽

Vol 49 (4) ◽

pp. 1566-1576 ◽

Cited By ~ 13

Author(s):

Elizabeth Hernandez-Marin ◽

Michael Seth ◽

Tom Ziegler

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Magnetic Circular Dichroism ◽

Density Functional Theory Study ◽

Model Compounds ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Magnetic Circular Dichroism Spectrum ◽

Dimethyl Sulfoxide Reductase ◽

Electron Paramagnetic

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The Interplay of manganese and nitrate in hydroxyapatite nanoparticles as revealed by pulsed EPR and DFT

Physical Chemistry Chemical Physics ◽

10.1039/c5cp01986a ◽

2015 ◽

Vol 17 (31) ◽

pp. 20331-20337 ◽

Cited By ~ 22

Author(s):

Marat Gafurov ◽

Timur Biktagirov ◽

Georgy Mamin ◽

Elena Klimashina ◽

Valery Putlayev ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Hydroxyapatite Nanoparticles ◽

Paramagnetic Resonance ◽

Functional Theory ◽

Pulsed Epr ◽

Pulsed Electron Paramagnetic Resonance ◽

Electron Paramagnetic ◽

Oppositely Charged

The interplay of oppositely charged substitutions in the structure of hydroxyapatite nanopowders is investigated by pulsed electron paramagnetic resonance and ab initio density functional theory calculations.

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