Field-stepwise-swept QCPMG solid-state 115In NMR of indium oxide

IF 1.8 3区化学 Q4 CHEMISTRY, PHYSICAL

Solid state nuclear magnetic resonance Pub Date : 2020-10-01 DOI:10.1016/j.ssnmr.2020.101688

Kazuhiko Yamada , Takumi Yamaguchi , Ryutaro Ohashi , Shinobu Ohki , Kenzo Deguchi , Kenjiro Hashi , Atsushi Goto , Tadashi Shimizu

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引用次数: 2

Abstract

Experimental and theoretical investigations of indium-115 electric-field-gradient (EFG) tensors of indium(III) oxide, In₂O₃, have been presented. Field-stepwise-swept QCPMG solid-state ¹¹⁵In NMR experiments are carried out at T = 120 K, observed at 52.695 MHz, and in the range of external magnetic fields between 4.0 and 6.5 T. The spectral simulations yield the quadrupolar coupling constant, C_Q value, of 183(2) MHz and the asymmetry parameter, η_Q, of 0.05(5), for In(1), and that of 126(2) MHz and η_Q of 0.86(5) for In(2). Quantum chemical calculations are carried out to provide ¹¹⁵In EFG tensor orientations with respect to the molecular structure. A relationship between operative frequencies and variable ranges of external magnetic fields is briefly discussed for field-swept solid-state ¹¹⁵In NMR.

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场逐步扫描的QCPMG固态115In氧化铟核磁共振

本文对铟(III)氧化物In2O3的铟-115电场梯度张量进行了实验和理论研究。场阶跃扫描QCPMG固态115In核磁共振实验在温度为120 K时进行，观测频率为52.695 MHz，外磁场范围为4.0 ~ 6.5 T。光谱模拟结果表明，In(1)的四极耦合常数CQ值为183(2)MHz，不对称参数ηQ值为0.05(5);In(2)的四极耦合常数CQ值为126(2)MHz， ηQ值为0.86(5)。量子化学计算提供了115In EFG张量取向与分子结构的关系。简要讨论了场扫描固态115In核磁共振的工作频率与外部磁场变化范围之间的关系。

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来源期刊

Solid state nuclear magnetic resonance 物理-光谱学

CiteScore

5.30

自引率

9.40%

发文量

审稿时长

72 days

期刊介绍： The journal Solid State Nuclear Magnetic Resonance publishes original manuscripts of high scientific quality dealing with all experimental and theoretical aspects of solid state NMR. This includes advances in instrumentation, development of new experimental techniques and methodology, new theoretical insights, new data processing and simulation methods, and original applications of established or novel methods to scientific problems.