A high energy material - 1, 4-di nitro-1 H-imidazole its molecular structure and NLO analysis by using DFT method

Abstract

Now a day, the demand for high energy materials are increasing. This is due to the energy materials have high performance and lower sensitivity and good thermal stability. Polynitroimidazoles shows a high energy due to they have poly C-N, C=N, N-N bonds so they have large enthalpy of formation and also have a high energy groups –NO2 was attached to imidazole ring. Especially more than two nitro groups containing imidazole group shows high energy. More than three nitro groups containing imidazole compounds show explosive properties greater than RDX. Based on these properties we took a high energy material 1,4-DINITRO-1H-IMIDAZOlE for our research work in order to determine their performance and structural properties by using density functional theory. All the structural parameters of the titled compound are determined by DFT with B3LYP functional using 6-311++G** basis set. The frontier molecular orbitals such as highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies are determined by using DFT/B3LYP/6-311++G** basis set. The electron density distribution and site of chemical reactivity of 4D1I molecule have been obtained by mapping electron density isosurface with molecular electrostatic potential (MEP). Stability of the molecules arising from hyper conjugative interactions, charge delocalizations has been analyzed by using natural bond orbital (NBO) analysis. Hyperpolarizability calculations of the investigated compound shows that the non-linear optical property of the 4D1I greater than the standard compound Urea. The thermodynamic properties and atomic natural charges of the compound are analyzed and the reactive site of the molecule is identified. The global and local reactivity descriptors are evaluated.