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In the present study, geometrical optimization and electrostatic potential calcula- tions have been performed for 22 nitroaromatic compounds at the HF/6-31 G* 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.The result shows that the quantities derived from electrostatic potentials ∑∨,∨