Predicting the Impact Sensitivities of Polynitro Compounds Using Quantum Chemical Descriptors

Abstract

ABSTRACT There has been considerable interest in predicting the stabilities of energetic materials to improve safety during manufacture, handling, storage, and transportation. Although a variety of experimental techniques are available to test the properties of energetic materials, computational screening techniques can harness the convenience of modern computers to reduce the cost of destructive tests. In this paper quantitative structure–property relationships (QSPRs) based on quantum mechanical calculations were employed to correlate the measured impact sensitivities from shock or impact tests with molecular properties. Molecular descriptors were evaluated using both the Hartree-Fock method with a STO-3G basis set and the semiempirical method PM3. Equations that correlate impact sensitivities to the energy of lowest unoccupied molecular orbital (ϵLUMO), energy of highest occupied molecular orbital (ϵHOMO), midpoint potential (MPP), ionization potential (IP), dipole moment (DM), and total energy (E) of the molecules were developed.