Proton distribution in Sc-doped BaZrO3: a solid state NMR and first principle calculations analysis

Lucienne Buannic; Luke Sperrin; Riza Dervişoğlu; Frédéric Blanc; Clare P. Grey

doi:10.1039/c7cp08523k

Proton distribution in Sc-doped BaZrO3: a solid state NMR and first principle calculations analysis

Physical Chemistry Chemical Physics ◽

10.1039/c7cp08523k ◽

2018 ◽

Vol 20 (6) ◽

pp. 4317-4328 ◽

Cited By ~ 7

Author(s):

Lucienne Buannic ◽

Luke Sperrin ◽

Riza Dervişoğlu ◽

Frédéric Blanc ◽

Clare P. Grey

Keyword(s):

Solid State ◽

Solid State Nmr ◽

First Principle ◽

First Principle Calculations ◽

Proton Distribution

The complex local protonic distribution and proton–dopant interaction in Sc-substituted BaZrO3 was investigated by coupling solid state NMR experiments to first principle calculations.

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Probing the Local Magnetic Structure of the [Fe III (Tp)(CN) 3 ] − Building Block Via Solid‐State NMR Spectroscopy, Polarized Neutron Diffraction, and First‐Principle Calculations

Chemistry - A European Journal ◽

10.1002/chem.201902239 ◽

2019 ◽

Vol 25 (52) ◽

pp. 12120-12136 ◽

Cited By ~ 2

Author(s):

Siddhartha De ◽

Alexandrine Flambard ◽

Delphine Garnier ◽

Patrick Herson ◽

Frank H. Köhler ◽

...

Keyword(s):

Solid State ◽

Nmr Spectroscopy ◽

Neutron Diffraction ◽

Magnetic Structure ◽

Building Block ◽

Solid State Nmr ◽

First Principle ◽

Solid State Nmr Spectroscopy ◽

First Principle Calculations ◽

Polarized Neutron

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29Si solid state NMR of hydroxyl groups in silica from first principle calculations

Materials Science and Engineering B ◽

10.1016/s0921-5107(99)00337-2 ◽

1999 ◽

Vol 68 (1) ◽

pp. 16-21 ◽

Cited By ~ 13

Author(s):

Jordi Casanovas ◽

Gianfranco Pacchioni ◽

Francesc Illas

Keyword(s):

Solid State ◽

Solid State Nmr ◽

Hydroxyl Groups ◽

First Principle ◽

First Principle Calculations

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Structural study of calcium phosphonates: a combined synchrotron powder diffraction, solid-state NMR and first-principle calculations approach

CrystEngComm ◽

10.1039/c3ce40981c ◽

2013 ◽

Vol 15 (43) ◽

pp. 8763 ◽

Cited By ~ 21

Author(s):

Saad Sene ◽

Boris Bouchevreau ◽

Charlotte Martineau ◽

Christel Gervais ◽

Christian Bonhomme ◽

...

Keyword(s):

Solid State ◽

Structural Study ◽

Powder Diffraction ◽

Solid State Nmr ◽

First Principle ◽

First Principle Calculations ◽

Synchrotron Powder Diffraction

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Understanding hydrogen bonding in calcium silicate hydrate combining solid-state NMR and first principle calculations

Construction and Building Materials ◽

10.1016/j.conbuildmat.2019.117347 ◽

2020 ◽

Vol 233 ◽

pp. 117347 ◽

Cited By ~ 2

Author(s):

Bo Li ◽

Neng Li ◽

H.J.H. Brouwers ◽

Qingliang Yu ◽

Wei Chen

Keyword(s):

Hydrogen Bonding ◽

Solid State ◽

Calcium Silicate ◽

Solid State Nmr ◽

Calcium Silicate Hydrate ◽

First Principle ◽

First Principle Calculations

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Study of local environment and nuclear interactions in magnesium and sulfur containing materials by 25Mg and 33S solid-state nuclear magnetic resonance spectroscopy and first-principle calculations

10.22215/etd/2010-08684 ◽

2010 ◽

Author(s):

Peter Pallister

Keyword(s):

Nuclear Magnetic Resonance ◽

Solid State ◽

Magnetic Resonance ◽

Magnetic Resonance Spectroscopy ◽

Nuclear Magnetic Resonance Spectroscopy ◽

Local Environment ◽

Resonance Spectroscopy ◽

First Principle ◽

First Principle Calculations ◽

Sulfur Containing

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Silver Cyanoguanidine Nitrate Hydrate: Ag(C2N4H4)NO3·½ H2O, a Cyanoguanidine Compound Coordinating by an Inner Nitrogen Atom

Inorganics ◽

10.3390/inorganics8120064 ◽

2020 ◽

Vol 8 (12) ◽

pp. 64

Author(s):

Xianji Qiao ◽

Alex J. Corkett ◽

Dongbao Luo ◽

Richard Dronskowski

Keyword(s):

Solid State ◽

Nitrogen Atom ◽

Single Crystal ◽

First Principle ◽

X Ray Diffraction ◽

Orthorhombic Space Group ◽

Space Group ◽

X Ray ◽

First Principle Calculations ◽

Nitrate Hydrate

Silver(I) cyanoguanidine nitrate hydrate, Ag(C2N4H4)NO3·½H2O, was synthesized as the first cyanoguanidine solid-state complex in which monovalent Ag is coordinated through inner nitrogen N atoms. Its structure was characterized by single-crystal X-ray diffraction, crystallizing in the acentric orthorhombic space group P21212 with a = 10.670(3) Å, b = 18.236(5) Å, and c = 3.5078(9) Å. The differing chemical bondings of Ag(C2N4H4)NO3·½H2O and Ag(C2N4H4)3NO3 were compared on the basis of first-principle calculations.

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