Computing of 93Nb NMR Parameters of Solid-State Niobates. The Geometry Matters

被引：0
|
作者：
I. Saouli
S. Landron
B. Peric
A. Boutarfaia
C. Kouvatas
L. Le Pollès
J. Cuny
R. Gautier
机构：
[1] Univ Rennes,Faculté des Sciences et de la Technologie et Sciences de la Matière
[2] Ecole Nationale Supérieure de Chimie de Rennes,Laboratory for Solid
[3] Université Merbah Kasdi-Ouargla,State and Complex Compounds Chemistry, Division of Materials Chemistry
[4] Ruđer Bošković Institute,Laboratoire de Chimie et Physique Quantiques, IRSAMC
[5] Université Paul Sabatier,undefined
来源：
Journal of Structural Chemistry | 2019年 / 60卷
关键词：
NMR; DFT; niobates; chemical shift; quadrupolar interaction;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
This work aims at studying the influence of structural parameters on computations of the 93Nb quadrupolar interaction and chemical shift parameters in various niobates using first-principles approaches. We demonstrate that some of the computed NMR parameters, especially the isotropic chemical shift and the quadrupolar coupling constant, may differ either the X-ray crystal structure or a relaxed structure used for the calculation of the spectroscopic properties.
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页码：412 / 419
页数：7
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