In the present study, geometrical optimization and electrostatic potential calcula- tions have been performed for 22 nitroaromatic compounds at the HF/6-31G* level of theory. A number of statistically based parameters have been obtained. Linear relationship between the decomposition enthalpy (taken as a macroscopic property related to explosibility) of nitroaromatic compounds and the structural descriptors have been established by multiple regression method.
Peng Sang,Jian-Wei Zou,Lin Xu, et al. QSPR of Thermal Stability of Nitroaromatic Explosives using Theoretical Descriptors Derived from Electrostatic Potentials on the Molecular Surface[J]. , 2011, 30(4): 533-537.