Molecular analysis of vibrational and structural characteristics in bi-thiazole derivatives

Thiazole and bi-thiazole-based compounds’ vital role in broad-spectrum biological activities attracts immeasurable research interest to investigate their molecular characteristics. This work aims to explore the molecular insights of bi-thiazole compound ethyl 2’-(4-methoxyphenyl)-4’-methyl-2-phenyl-[4,5’-bithizole]-5-carboxylate (EMPB) and its methyl, methoxy and chloro derivatives such as EMTB, EMB, ECMB. B3LYP hybrid functional at the 6-31+G(d,p) basis set level theory implemented to get molecular geometry features, charge density distribution and insights into physicochemical properties. IR spectral signatures obtained from optimised geometry through frequency calculation were mapped with their IR spectra from experiments. The key interaction sites were analysed through electrostatic potential maps, and reaction parameters were evaluated using thermochemical properties. Frontier molecular orbitals were assessed to get the reactivity descriptor of these bi-thiazole derivatives.