DFT calculations of quadrupolar solid-state NMR properties: Some examples in solid-state inorganic chemistry

Jerome Cuny; Sabri Messaoudi; Veronique Alonzo; Eric Furet; Jean-Francois Halet; Eric Le Fur; Sharon E. Ashbrook; Chris J. Pickard; Regis Gautier; Laurent Le Polles

doi:10.1002/jcc.21028

DFT calculations of quadrupolar solid-state NMR properties: Some examples in solid-state inorganic chemistry

Jerome Cuny, Sabri Messaoudi, Veronique Alonzo, Eric Furet, Jean-Francois Halet, Eric Le Fur, Sharon E. Ashbrook, Chris J. Pickard, Regis Gautier, Laurent Le Polles

Research output: Contribution to journal › Article › peer-review

Abstract

The article presents results of first-principles calculations of quadrupolar parameters measured by solid-state nuclear magnetic measurement (NMR) spectroscopy. Different computational methods based on density functional theory were used to calculate the quadrupolar parameters. Through a series of illustrations from different areas of solid state inorganic chemistry, it is shown how quadrupolar solid-state NMR properties can be tackled by a theoretical approach and can yield structural information. (C) 2008 Wiley Periodicals, Inc.

Original language	English
Pages (from-to)	2279-2287
Number of pages	9
Journal	Journal of Computational Chemistry
Volume	29
DOIs	https://doi.org/10.1002/jcc.21028
Publication status	Published - Oct 2008

Keywords

solid state NMR
DFT calculations
quadrupolar interaction
electric field gradient
inorganic materials
NUCLEAR-MAGNETIC-RESONANCE
RESOLUTION O-17 NMR
RARE-EARTH BOROCARBIDE
ANGLE-SPINNING NMR
AB-INITIO
MAS NMR
1ST-PRINCIPLES CALCULATIONS
NEUTRON-DIFFRACTION
VANADYL PHOSPHATE
CRYSTAL-STRUCTURE

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10.1002/jcc.21028

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title = "DFT calculations of quadrupolar solid-state NMR properties: Some examples in solid-state inorganic chemistry",

abstract = "The article presents results of first-principles calculations of quadrupolar parameters measured by solid-state nuclear magnetic measurement (NMR) spectroscopy. Different computational methods based on density functional theory were used to calculate the quadrupolar parameters. Through a series of illustrations from different areas of solid state inorganic chemistry, it is shown how quadrupolar solid-state NMR properties can be tackled by a theoretical approach and can yield structural information. (C) 2008 Wiley Periodicals, Inc.",

keywords = "solid state NMR, DFT calculations, quadrupolar interaction, electric field gradient, inorganic materials, NUCLEAR-MAGNETIC-RESONANCE, RESOLUTION O-17 NMR, RARE-EARTH BOROCARBIDE, ANGLE-SPINNING NMR, AB-INITIO, MAS NMR, 1ST-PRINCIPLES CALCULATIONS, NEUTRON-DIFFRACTION, VANADYL PHOSPHATE, CRYSTAL-STRUCTURE",

author = "Jerome Cuny and Sabri Messaoudi and Veronique Alonzo and Eric Furet and Jean-Francois Halet and \{Le Fur\}, Eric and Ashbrook, \{Sharon E.\} and Pickard, \{Chris J.\} and Regis Gautier and \{Le Polles\}, Laurent",

year = "2008",

month = oct,

doi = "10.1002/jcc.21028",

language = "English",

volume = "29",

pages = "2279--2287",

journal = "Journal of Computational Chemistry",

issn = "1096-987X",

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T1 - DFT calculations of quadrupolar solid-state NMR properties: Some examples in solid-state inorganic chemistry

AU - Cuny, Jerome

AU - Messaoudi, Sabri

AU - Alonzo, Veronique

AU - Furet, Eric

AU - Halet, Jean-Francois

AU - Le Fur, Eric

AU - Ashbrook, Sharon E.

AU - Pickard, Chris J.

AU - Gautier, Regis

AU - Le Polles, Laurent

PY - 2008/10

Y1 - 2008/10

N2 - The article presents results of first-principles calculations of quadrupolar parameters measured by solid-state nuclear magnetic measurement (NMR) spectroscopy. Different computational methods based on density functional theory were used to calculate the quadrupolar parameters. Through a series of illustrations from different areas of solid state inorganic chemistry, it is shown how quadrupolar solid-state NMR properties can be tackled by a theoretical approach and can yield structural information. (C) 2008 Wiley Periodicals, Inc.

AB - The article presents results of first-principles calculations of quadrupolar parameters measured by solid-state nuclear magnetic measurement (NMR) spectroscopy. Different computational methods based on density functional theory were used to calculate the quadrupolar parameters. Through a series of illustrations from different areas of solid state inorganic chemistry, it is shown how quadrupolar solid-state NMR properties can be tackled by a theoretical approach and can yield structural information. (C) 2008 Wiley Periodicals, Inc.

KW - solid state NMR

KW - DFT calculations

KW - quadrupolar interaction

KW - electric field gradient

KW - inorganic materials

KW - NUCLEAR-MAGNETIC-RESONANCE

KW - RESOLUTION O-17 NMR

KW - RARE-EARTH BOROCARBIDE

KW - ANGLE-SPINNING NMR

KW - AB-INITIO

KW - MAS NMR

KW - 1ST-PRINCIPLES CALCULATIONS

KW - NEUTRON-DIFFRACTION

KW - VANADYL PHOSPHATE

KW - CRYSTAL-STRUCTURE

UR - https://www.scopus.com/pages/publications/50149094255

U2 - 10.1002/jcc.21028

DO - 10.1002/jcc.21028

M3 - Article

SN - 1096-987X

VL - 29

SP - 2279

EP - 2287

JO - Journal of Computational Chemistry

JF - Journal of Computational Chemistry

ER -

DFT calculations of quadrupolar solid-state NMR properties: Some examples in solid-state inorganic chemistry

Abstract

Keywords

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