First-Principles Calculations of Potassium Amidoborane KNH2BH3: Structure and 39K NMR Spectroscopy
First-Principles Calculations of Potassium Amidoborane KNH2BH3: Structure and 39K NMR Spectroscopy
复制标题
氨基硼烷钾 KNH2BH3 的第一性原理计算：结构和 39K NMR 波谱
DOI：
10.1021/jp302018h
复制
发表时间：
2012
影响因子：
3.7
通讯作者：
Y. Kojima
中科院分区：
文献类型：
--
作者：
K. Shimoda;A. Yamane;T. Ichikawa;Y. Kojima
我们利用密度泛函理论（DFT）计算研究了氨基硼烷钾（KAB, KNH2BH3）的结构、电子和振动特性。优化后的KAB结构参数与实验数据吻合较好。电子结构计算表明了N-H、B-H和N-B的共价特征以及k的离子特征。此外，我们还利用包括量规在内的投影仪增强波（GIPAW）方法计算了KAB和几种含k材料的39K核磁共振参数，发现39K核磁共振参数的精确理论预测和赋值是可能的。DFT-GIPAW计算成功地将KAB的39K MAS NMR信号分配到晶体学上不相等的K1和K2位点。
We have studied the structural, electronic, and vibrational properties of potassium amidoborane (KAB, KNH2BH3) using density-functional theory (DFT) calculations. The optimized structural parameters of KAB were found to be in good agreement with the experimental data. The electronic structure calculations suggested the covalent characters of N–H, B–H, and N–B as well as the ionic character of K. Moreover, we computed the 39K NMR parameters of KAB and several K-containing materials by using the gauge-including projector augmented wave (GIPAW) approach, and found that the precise theoretical predictions and assignments of 39K NMR parameters were possible. The DFT-GIPAW calculations were successfully applied to assign the 39K MAS NMR signals of KAB to the crystallographically inequivalent K1 and K2 sites.
影响因子：
15
作者：
Diyabalanage, Himashinie V. K.;Nakagawa, Tessui;Edwards, Peter P.
通讯作者：
Edwards, Peter P.