The high-pressure study of energetic compound DMNA by dispersion-corrected density functional theory calculations

Publication date: Available online 26 September 2019Source: Computational and Theoretical ChemistryAuthor(s): Wen-Peng Wang, Qi-Jun Liu, Fu-Sheng Liu, Zheng-Tang LiuAbstractThe structural and vibrational properties of the typical energetic compound DMNA were studied up to 15 GPa by dispersion-corrected density functional theory (DFT-D) calculations. The calculated crystal structure and vibrational spectra at ambient conditions matched well with the previous experiment and quantum chemical calculations. Further, the lattice parameters, molecular geometry, intermolecular close contacts and Raman spectrum were also examined under high pressure. Although an anisotropic compressibility and subtle change in the bond angles was presented, no evidence of phase transition was observed in our pressure range.Graphical abstract

Source: Computational and Theoretical Chemistry - September 26, 2019 Category: Chemistry Source Type: research