支 持 向 量 机 在 富 氮 含 能 离 子 盐 撞 击 感 度 定 量 构 效 关 系 研 究 中 的 应 用

In order to study the relationship between impact sensitivity（IS）and molecular structure of nitrogen-rich energetic ion- ic salts，the configuration optimization and quantum chemical parameter calculation of 21 kinds of energetic ionic salts were car- ried out at the M06-2X/6-311++G（3df，3pd）level，in which the energy of the highest occupied molecular orbital（E_HOMO），the energy of the lowest unoccupied molecular orbital（E_LUMO），the total dipole moment（μ），the polarizability（α），the oxygen bal- ance（OB），the Nuclear Independent Chemical Shift（NICS），the available free space（ΔV），the variance of electrostatic poten- tial value on the van der Waals molecular surface（σ²），the ionization potential（I）and the electron affinity（A）were used as de- scriptors. The quantitative structure-property relationship study（QSPR）between these descriptors and IS，with the correlation co- efficient and root-mean-square error were 0.98 and 0.11，respectively，was built by principal component analysis（PCA）com- bined with support vector machine（SVM）. The QSPR was used to predict the IS of six newly designed nitrogen-rich energetic ion salts. It is found that the impact sensitivity of the three energetic ion salts （17-35 J） designed based on bis-heterocycle-substituted 1，2，3-triazole（HTANFT）is higher than that of the traditional explosive TNT（15 J），which indicates that the three energetic ion salts designed based on HTANFT are potential ideal insensitive energetic materials.