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Field-stepwise-swept QCPMG solid-state 115In NMR of indium oxide.
Solid State Nuclear Magnetic Resonance ( IF 1.8 ) Pub Date : 2020-09-08 , DOI: 10.1016/j.ssnmr.2020.101688
Kazuhiko Yamada 1 , Takumi Yamaguchi 2 , Ryutaro Ohashi 3 , Shinobu Ohki 4 , Kenzo Deguchi 4 , Kenjiro Hashi 4 , Atsushi Goto 4 , Tadashi Shimizu 4
Affiliation  

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, CQ value, of 183(2) MHz and the asymmetry parameter, ηQ, of 0.05(5), for In(1), and that of 126(2) MHz and ηQ 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.



中文翻译:

氧化铟的场步进扫描QCPMG固态115 In NMR。

提出了铟(III)氧化物In 2 O 3的铟115电场梯度(EFG)张量的实验和理论研究。场逐步扫描QCPMG固态115 In NMR实验在T  = 120 K,在52.695 MHz观察到,并且在4.0至6.5 T的外部磁场范围内进行。光谱模拟产生的四极耦合常数,Ç Q值,183(2)MHz,并且将不对称性参数,η Q,为0.05(5),用于在(1),以及126(2)MHz和η Q对于In(2)为0.86(5)。进行量子化学计算可提供115在EFG中,张量方向相对于分子结构。对于场扫描固态115 In NMR,简要讨论了工作频率与外部磁场的可变范围之间的关系。

更新日期:2020-09-16
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