New High Pressure Phases of Energetic Material TEX: Evidence from Raman Spectroscopy, X‑ray Diffraction, and First-Principles Calculations

• Published in: The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Vol. 122; no. 30; pp. 6236 - 6242
• Main Authors: Rajan, Rajitha, Ravindran, T. R, Venkatesan, V, Srihari, V, Pandey, K. K, Chandra, Sharat, Mishra, Karuna Kara, Vargeese, Anuj A
• Format: Journal Article
• Language: English
• Published: United States American Chemical Society 02.08.2018

Samples of energetic material TEX (C6H6N4O8) are studied using Raman spectroscopy and X-ray diffraction (XRD) up to 27 GPa pressure. There are clear changes in the Raman spectra and XRD patterns around 2 GPa related to a conformational change in the TEX molecule, and a phase transformation above 11...