Zhang Jianying, Gong Xuedong
College of Material and Chemical Engineering, ChuZhou University, ChuZhou, 239000, Anhui, China,
J Mol Model. 2015 Apr;21(4):81. doi: 10.1007/s00894-015-2632-2. Epub 2015 Mar 12.
Carbon-nitrogen cages are the focus of much research due to their potential use as high energy density materials (HEDMs). Several such cage isomers of C7N5H11, created by modifying the most stable N12 cage, were examined by performing theoretical calculations to evaluate their suitability as potential HEDMs. Calculations were carried out with density functional theory and Møller-Plesset perturbation theory (MP2) using the basis sets 6-31+G(d,p) and cc-pvdz. The relative thermodynamic stabilities of the isomers were explored in two ways: (1) the thermodynamic stability of one isomer was compared to that of another isomer based on their relative energies; (2) the kinetic stabilities of the isomers were determined by calculating the corresponding bond-breaking energies.
碳氮笼因其作为高能量密度材料（HEDM）的潜在用途而成为众多研究的焦点。通过对最稳定的N12笼进行修饰得到了几种C7N5H11的笼状异构体，通过进行理论计算来评估它们作为潜在HEDM的适用性。使用6-31+G(d,p)和cc-pvdz基组，采用密度泛函理论和莫勒-普莱斯特定则微扰理论（MP2）进行计算。通过两种方式探索异构体的相对热力学稳定性：（1）基于相对能量将一种异构体的热力学稳定性与另一种异构体的进行比较；（2）通过计算相应的断键能来确定异构体的动力学稳定性。
