Time-Domain Terahertz Spectroscopy and Density Functional Theory Studies of Nitro/Nitrogen-Rich Aryl-Tetrazole Derivatives

[Image: see text] The paper reports the time-domain THz spectroscopy studies of noncentrosymmetric energetic nitro/nitrogen-rich aryl-tetrazole high-energy molecules. The fingerprint spectra in the THz domain reveal the role of different functional groups attached to position “1” of the tetrazole moiety, which controls the energetic properties. These responses are deliberated through density functional theory (DFT) calculations. The synthesized aryl-tetrazoles exhibit high positive heat of formation (369–744 kJ/mol), high detonation velocities, and pressures (D(v): 7734–8298 m·s(–1); D(p): 24–28 GPa) in comparison to the noncentrosymmetric 2,4,6-trinitrotoluene (TNT). These compounds exhibit variation in the refractive indices and absorption between 0.1 and 2.2 THz range. The DFT studies at the molecular and single-crystal level (using plane wave pseudo potential method) endorse in detecting these bands (with ∼1% deviation). The calculated vibrational frequencies and linear optical properties are found to have good agreement with the experimental data in UV–visible and THz regions.