A theoretical prediction of the relationships between the impact sensitivity and electrostatic potential in strained cyclic explosive and application to H-bonded complex of nitrocyclohydrocarbon

摘要

Seven models that related the features of molecular surface electrostatic potentials (ESPs) above the bond midpoints and rings, statistical parameters of ESPs to the experimental impact sensitivities h(50) of eight strained cyclic explosives with the C-NO2 bonds were theoretically predicted at the DFT-B3LYP/6-311++G** level. One of the models was used to investigate the changes of h(50) for the nitrocyclohydrocarbon frameworks in the H-bonded complexes of HF with nitrocyclopropane, nitrocyclobutane, nitrocyclopentane, and nitrocyclohexane. The results show that the correlation coefficients of the obtained models are small. When adding the effect of ring strain, the value of correlation coefficient is increased. According to the calculated h(50), the sensitivities in the frameworks are increased after hydrogen bonding. As a global feature of molecules, surface electrostatic potential is more available to judge the sensitivity change than the trigger bond dissociation energy or ring strain energy in H-bonded complex.