Yamada Kazuhiko, Yamaguchi Takumi, Ohashi Ryutaro, Ohki Shinobu, Deguchi Kenzo, Hashi Kenjiro, Goto Atsushi, Shimizu Tadashi
Interdisciplinary Science Unit, Multidisciplinary Sciences Cluster, Research and Education Faculty, Kochi University, Nankoku City, Kochi 783-8505, Japan.
School of Materials Science, Japan Advanced Institute of Science and Technology, 1-1 Asahidai, Nomi, Ishikawa 923-1292, Japan.
Solid State Nucl Magn Reson. 2020 Oct;109:101688. doi: 10.1016/j.ssnmr.2020.101688. Epub 2020 Sep 8.
Experimental and theoretical investigations of indium-115 electric-field-gradient (EFG) tensors of indium(III) oxide, InO, have been presented. Field-stepwise-swept QCPMG solid-state In 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 value, of 183(2) MHz and the asymmetry parameter, η, of 0.05(5), for In(1), and that of 126(2) MHz and η of 0.86(5) for In(2). Quantum chemical calculations are carried out to provide In 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 In NMR.
已对氧化铟（InO）中铟 - 115的电场梯度（EFG）张量进行了实验和理论研究。场步扫频QCPMG固态铟核磁共振实验在T = 120 K下进行，观测频率为52.695 MHz，外部磁场范围为4.0至6.5 T。光谱模拟得出，In(1)的四极耦合常数C值为183(2) MHz，不对称参数η为0.05(5)；In(2)的四极耦合常数C值为126(2) MHz，不对称参数η为0.86(5)。进行了量子化学计算，以给出铟EFG张量相对于分子结构的取向。还简要讨论了场扫固态铟核磁共振中工作频率与外部磁场可变范围之间的关系。
