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.

引用

页码：412 / 419

页数：7