High pressure behavior of crystal [2,2′-bi(1,3,4-oxadiazole)]- 5,5′-dinitramide: A DFT investigation

Publication date: Available online 17 April 2019Source: Journal of Molecular Graphics and ModellingAuthor(s): Guozheng Zhao, Dongfang Yang, Jinjian Liu, Jianfeng Jia, Haishun WuAbstractDensity functional theory (DFT) computation was carried out to investigate the crystal, molecular and electronic structures of high energy crystal [2,2′-bi(1,3,4-oxadiazole)]-5,5′-dinitramide (BODN) with the pressure 0–120 GPa. The relaxed crystal structure by the GGA/PBE-TS functional matches well with the experimental data at ambient pressure condition. With the intensifying of pressure, the lattice parameters, volumes, bond lengths, H-bond energies, atomic charges, bond populations, band gaps and density of states of crystal BODN change gently. Under the pressure of 48, 104, and 107 GPa, three pressure-induced transformations occurred. The intramolecular six membered rings pose strong affect in stabilizing systems in the pressure range 0–120 GPa. Between O1 and H2 atoms, the H-bond interaction transforms into covalent interaction under the circumstance of 48 GPa. At 104 GPa, structural transformation occurs with the distortion of the intramolecular six membered ring. In addition, O1⋅⋅⋅H2 and O2⋅⋅⋅H1 have the largest H-bond energies in comparison with the others. When the pressure reaches 107 GPa, the H-bond O1⋅⋅⋅H2 is formed again with the deformation and non-coplanarity of two oxadiazoles in crystal BODN. The electrons can be moved easily based on the d...
Source: Journal of Molecular Graphics and Modelling - Category: Molecular Biology Source Type: research