Electronic Energy Distributions in Energetic Materials: NTO and the Biguanidinium Dinitramides

Abstract

The kinetic, potential, and electronic energy distributions were calculated from the experimental electron density using the DFT functionals for the energetic β-form of 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (NTO), biguanidinium dinitramide, (BIGH)(DN), and biguanidinium bis-dinitramide, (BIGH2)(DN)2. The spatial distribution of the electronic energy density is shown to be a useful descriptor of the chemical bonding and intermolecular interactions, in addition to the electron density and Laplacian distributions. Also, the kinetic energies and atomic charges have been integrated over the atomic basins. The examination of these spatial and integrated values allowed us to more completely describe the nature of atomic and molecular interactions.