Energetic Materials Laboratory
Department of Chemistry
Indian Institute of Technology Kanpur, India
Dr. Srinivas Dharavath
Assistant Professor
Our research group design and synthesize various nitrogen-rich azoles, fused and strained rings containing small molecules which are highly dense, thermally stable, and insensitive towards mechanical stimuli for 'Green' and 'Environmentally friendly' high energy materials (HEM) applications. So far, we have synthesized various poly-nitrogen containing small energetic molecules and salts from commercially available cheap starting materials as HEMs in a simple and straightforward manner. Few synthesized molecules are a better replacement for the existing benchmark energetic materials that meet the requirements of present and future civil, defense, and space applications.
Recent Articles
Employing the trifluoromethyl group on 5/5 fused triazolo[4,3-b][1,2,4]triazole backbone: a viable strategy for attaining balanced energetics
In this study, we synthesized trifluoromethyl-substituted bis-triazole nitrogen-rich compounds (3-5) using a simple, cost-effective method. The newly made compounds were characterized using NMR, IR, elemental analysis, TGA-DSC, and single-crystal X-ray diffraction (for compounds 3 and 4). They demonstrated high density (1.82-1.92 g cm-3), moderate detonation performance (7567-7905 m s-1), good thermal stability (146-215 °C), and low sensitivity to impact (40 J) and friction (360 N), offering their high potential nature for cationic component in energetic salts, defense and civilian applications.
Skeletal Editing of Energetic Materials: Acid-Catalyzed One-Step Synthesis of Bridged Triazoles High Energy Density Materials via Nef Reaction
Thermally stable insensitive energetic materials have captivated significant attention from the global research community due to their potential impact. In this study, a series of symmetric and asymmetric nitromethyl-bridged triazole compounds were synthesized from pyrimidine moieties via a skeletal editing approach. Additionally, carbonyl-bridged compounds were synthesized in a single step using acid-catalyzed Nef reactions from their nitromethyl precursors. Peripheral modifications of pyrimidine resulted in fused energetic moieties. All synthesized compounds were fully characterized using infrared spectroscopy (IR), high-resolution mass spectrometry (HRMS), multinuclear magnetic resonance (NMR), elemental analysis (EA), and differential scanning calorimetry (DSC). Single-crystal X-ray diffraction (SC-XRD) confirmed the structures of compounds 4 and 10. The newly synthesised moieties exhibit densities ranging from 1.75 to 1.86 g cm-³, detonation velocities between 8044 and 8608 m s-1, and detonation pressures between 23.10 and 30.31 GPa. Notably, compounds 9 and 10 demonstrate exceptional heat resistance, with decomposition temperatures of 315 °C and 335 °C, respectively. Computational studies, including density functional theory (DFT), quantum theory of atoms in molecules (QTAIM), non-covalent interactions (NCIs), and electrostatic surface potential (ESP) analysis, account for hydrogen bonding and non-covalent interactions. This work highlights the potential of skeletal editing in the development of high-performing, thermally stable energetic materials.