Experimental and theoretical investigation of Low-Frequency vibrational modes of 4-Amino 3,5 Dinitro Pyrazole in terahertz frequency domain

Pyrazoles have recently received significant attention due to their unique and potential applications in the medical field, agriculture and are also known to be highly stable explosives. The present work describes the terahertz time-domain spectroscopy (THz-TDS) based study of 4-Amino 3,5 Dinitro Pyrazole(ADNP) in between the 0.1 and 3.0 THz ranges. A Toptica-Teraflash fibre-coupled handheld terahertz system has been employed in reflection mode configuration. We ascertained complex refractive index, absorption coefficients, and complex dielectric constants from 0.1 THz to 3.0 THz. The value of the refractive index and absorption coefficients are found to be 1.8 and 10–––180 cm −1, respectively. Also, we have analyzed the structural, vibrational, and optical properties of ADNP using the plane-wave pseudopotential method based on Density Functional Theory (DFT) calculations. We have observed six low-frequency optical phonon modes, located at 0.36, 1.20, 1.52, 1.77, 2.40, and 2.75 THz, respectively, exhibiting a redshift compared to the values predicted by the DFT calculations. The possible reasoning for the above might be due to the anharmonicity that is not considered in the DFT calculations. The theoretical calculations align with the experimental results and deliver direction for further investigations and the futuristic application of ADNP.