Qin Han, Zhu Sheng-Hai, Gan Yun-Dan, Zhong Mi, Jiang Cheng-Lu, Hong Dan, Liu Fu-Sheng, Tang Bin, Liu Qi-Jun
School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Southwest Jiaotong University, Chengdu, 610031, People's Republic of China.
Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University, Chengdu, 610031, People's Republic of China.
J Mol Model. 2020 Mar 24;26(4):84. doi: 10.1007/s00894-020-4345-4.
The detailed illustrations of the structures, elastic properties, and Raman and IR vibration modes for [Na(HO)(N)]·2HO (a) and [Mg(HO)(N)]·4HO (b) have been presented in this investigation by using the first-principles method based on the density functional theory. Our results indicate that the active centers of both two types of the energetic metal pentazolate hydrates appear on the cyclo-N. The bonding character of N atoms in the cyclo-N is shown to be covalent, and the cyclo-N ring can be considered as an anion. Based on the analysis of elastic properties, we conclude that complex a is easier to deform than b, and both complexes are mechanically stable. From the calculated Raman and IR vibration modes, the vibration in the region of 960-1206 cm (for a) and 985-1208 cm (for b) is determined by basically mixing the cyclo-N stretching and deformation modes. The vibrational modes of a and b in their highest frequency zones are both related to the stretching of the O-H bonds.
在本研究中，基于密度泛函理论的第一性原理方法给出了[Na(HO)(N)]·2HO (a)和[Mg(HO)(N)]·4HO (b)的结构、弹性性质以及拉曼和红外振动模式的详细图示。我们的结果表明，两种高能金属五唑酸盐配合物水合物的活性中心均出现在环N上。环N中N原子的键合特征显示为共价键，且环N环可被视为一个阴离子。基于弹性性质分析，我们得出配合物a比b更容易变形，且两种配合物在力学上都是稳定的。从计算得到的拉曼和红外振动模式来看，960 - 1206 cm（对于a）和985 - 1208 cm（对于b）区域的振动基本上是由环N的拉伸和变形模式混合决定的。a和b在其最高频率区域的振动模式均与O - H键的拉伸有关。
