硝基环丁烷炸药及其衍生物表面静电势与感度理论研究

A theoretical prediction of the relationships between the impact sensitivity and electrostatic potential in nitrocyclobutane explosive with the C-NO_2 groups and its derivatives

在DFT-B3LYP/6-311++G**水平上,研究了硝基环丁烷及其衍生物和硝基环己烷C-NO_2和N-NO_2键的中点、环上方分子表面静电势及其统计量,建立了三种标题化合物实验撞击感度h50与分子表面静电势及其统计量之间的定量关系.结果表明,这些模型的相关性较差.然而,环张力贡献的引入使其相关性增强.作为一种表征分子全局性质的物理量,分子表面静电势可用于预估炸药分子的感度.随着实验数据的增多,建立撞击感度h_(50)与分子表面静电势及其静电势的统计量之间的定量关系是有必要的.

Three models which relate the features of molecular surface electrostatic potentials（ ESPs） above the bond midpoints and rings,statistical parameters of ESPs to the experimental impact sensitivities h50 of nitrocyclobutane explosive and its derivatives as well as nitropiperidine were theoretically predicted at the DFT-B3 LYP /6-311 ＋ ＋ G＊＊level.The results show that the correlation coefficients of the obtained models are small.When adding the effects of ring strain,the value of correlation coefficient is increased.As a global feature of molecule,molecular surface electrostatic potential is available to judge the sensitivity.With the more and more experimental data of h50,the further studies are needed to establish a more available correlation between impact sensitivity measurements and statistical quantities of the surface electrostatic potentials for the strained cyclic explosives with the C-NO2 bond.