Spectroscopic, physico-chemical and thermodynamic investigatations on 3,6-dihydroxypyridazine – Density functional theory (DFT)

Abstract

The use of molecular spectroscopy has grown significantly as a method for analysis, examine the spectra of atoms and molecules provides a thorough understanding of their composition. To grasp their structure, it's essential to have a solid grasp of the forces holding them together. A comprehensive theoretical and experimental investigation into the optimized shape and vibrational frequencies of 3,6-dihydroxypyridazine (DHP) was carried out employing the DFT/B3LYP method with a 6–31 +G level of theory. For these calculations, we utilized the Gaussian 09w program, which was backed by Gauss View 5.08 software. In this study documented the FT-IR and FT-Raman spectra for the chosen system. Further, determined Mulliken population analysis, Molecular electrostatic potential (MEP), HOMO-LUMO energy gap, and Reduced density gradient of the title compound were also analyzed. Finally, it is explored the global reactivity descriptors and the temperature-dependent thermodynamic properties of the compound using the B3LYP/6–31 +G method.