Investigation of Magnetic Shielding in Xenon Difluoride Using Solid-State NMR Spectroscopy and Relativistic Density Functional Theory

2004 ◽  
Vol 108 (21) ◽  
pp. 4751-4758 ◽  
Author(s):  
Michelle A. M. Forgeron ◽  
Roderick E. Wasylishen ◽  
Glenn H. Penner
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Nmr Spectroscopy ◽  
Solid State Nmr ◽  
Density Functional ◽  
Magnetic Shielding ◽  
Xenon Difluoride ◽  
Functional Theory ◽  
Solid State Nmr Spectroscopy

scholarly journals Polymorphs of Rb3ScF6: X-ray and Neutron Diffraction, Solid-State NMR, and Density Functional Theory Calculations Study

2021 ◽  
Vol 60 (8) ◽  
pp. 6016-6026
Author(s):  
Aydar Rakhmatullin ◽  
Maxim S. Molokeev ◽  
Graham King ◽  
Ilya B. Polovov ◽  
Konstantin V. Maksimtsev ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Neutron Diffraction ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
X Ray

scholarly journals CO2 activation through silylimido and silylamido zirconium hydrides supported on N-donor chelating SBA15 surface ligands

2016 ◽  
Vol 52 (12) ◽  
pp. 2577-2580 ◽  
Author(s):  
Farhan Ahmad Pasha ◽  
Anissa Bendjeriou-Sedjerari ◽  
Edy Abou-Hamad ◽  
Kuo-Wei Huang ◽  
Jean-Marie Basset
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Solid State Nmr ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Co2 Activation ◽  
Functional Theory ◽  
Surface Ligands ◽  
Different Types ◽  
Zirconium Hydrides

Density functional theory calculations and 2D 1H–13C HETCOR solid state NMR spectroscopy prove that CO2 can be used to probe, by its own reactivity, different types of N-donor surface ligands on SBA15-supported ZrIV hydrides: [(Si–O–)(Si–N)[Zr]H] and [(Si–NH–)(Si–X–)[Zr]H2] (XO or NH).

scholarly journals Solid-state NMR measurements and DFT calculations of the magnetic shielding tensors of protons of water trapped in barium chlorate monohydrate

RSC Advances ◽  
2014 ◽  
Vol 4 (99) ◽  
pp. 56248-56258 ◽  
Author(s):  
Diego Carnevale ◽  
Sharon E. Ashbrook ◽  
Geoffrey Bodenhausen
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
Solid State Nmr ◽  
Magic Angle Spinning ◽  
Magnetic Shielding ◽  
Magic Angle ◽  
Solid State Nmr Spectroscopy ◽  
Shielding Tensors ◽  
Angle Spinning

The magnetic shielding tensors of protons of water in barium chlorate monohydrate are investigated by means of solid-state NMR spectroscopy, both for static powders and under magic-angle spinning conditions.

scholarly journals A multinuclear solid state NMR, density functional theory and X-Ray diffraction study of hydrogen bonding in Group I hydrogen dibenzoates

CrystEngComm ◽  
2013 ◽  
Vol 15 (43) ◽  
pp. 8823 ◽  
Author(s):  
Gregory J. Rees ◽  
Stephen P. Day ◽  
Alberth Lari ◽  
Andrew P. Howes ◽  
Dinu Iuga ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonding ◽  
Solid State ◽  
Diffraction Study ◽  
Solid State Nmr ◽  
Density Functional ◽  
X Ray Diffraction ◽  
Functional Theory ◽  
X Ray ◽  
Group I

Probing Interfaces in Complex Oxide Heterostructures via 17O Solid State NMR Spectroscopy

2020 ◽  
Author(s):  
Michael Hope ◽  
Bowen Zhang ◽  
Bonan Zhu ◽  
David M. Halat ◽  
Judith L. Driscoll ◽  
...  
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Solid State Nmr ◽  
Density Functional ◽  
Interfacial Structure ◽  
Atomic Scale ◽  
Random Structure ◽  
Isotopic Enrichment ◽  
Solid State Nmr Spectroscopy ◽  
Lift Off

The determination of the atomic-scale structure of a solid–solid interface is a major outstanding problem in the physical sciences, the structure controlling many properties including stability, ionic and electronic transport, magnetism, multiferroicity and superconductivity. NMR spectroscopy is sensitive to local structure but is not typically sufficiently sensitive or selective to observe solid–solid interfaces. In this work, CeO<sub>2</sub>–SrTiO<sub>3</sub> vertically aligned nanocomposite (VAN) thin films are studied and, by combining selective isotopic enrichment with a lift-off technique to remove the substrate, the <sup>17</sup>O NMR signal from single atomic layer interfaces can clearly be seen. The interfacial structure is solved by calculating the NMR parameters using density functional theory combined with random structure searching. By performing the isotopic enrichment at variable temperatures, the superior oxide-ion conductivity of the VAN films compared to the bulk materials is shown to arise in part from enhanced oxygen mobility at this interface; oxygen motion at the interface is further identified from <sup>17</sup>O relaxometry experiments. These results highlight the information that can be obtained on interfacial structure and dynamics with solid-state NMR spectroscopy, in this and other nanostructured systems, our methodology being generally applicable to overcome sensitivity limitations in thin-film studies.

scholarly journals 11B and 23Na solid-state NMR and density functional theory studies of electric field gradients at boron sites in ulexite

CrystEngComm ◽  
2013 ◽  
Vol 15 (43) ◽  
pp. 8739 ◽  
Author(s):  
Bing Zhou ◽  
Vladimir K. Michaelis ◽  
Scott Kroeker ◽  
John E. C. Wren ◽  
Yefeng Yao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Electric Field ◽  
Solid State Nmr ◽  
Density Functional ◽  
Electric Field Gradients ◽  
Functional Theory ◽  
Field Gradients
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