Interaction of FOX-7 with aminonitroethylenes – A DFT treatment
Abstract
Interaction of FOX-7 (a well known explosive), and cis, trans and geminal aminonitroethylenes are considered within the realm of density functional theory at the level of B3LYP/6-31++G(d,p). Both of the partners of the composites are pull-push systems. The collected data for the isomeric composites have revealed that the optimized structures of them have exothermic heats of formation and favorable Gibbs free energy of formation values. They are thermally favored and electronically stable at the standard states. Various structural and quantum chemical data have been collected and discussed, including IR and UV-VIS spectra. Some intra and inter hydrogen bonding possibilities exist in composites. The electrostatic interactions between the components are mainly charge-charge, dipole-dipole or both types. Mutual interactions of the partners affect their molecular orbital energies, interfrontier molecular orbital energy gaps etc., at different extents, thus dictate variations among the various properties of the composites.
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