A theoretical insight to understand the structures and dynamics of thiazole derivatives
Humira Assad, Richika Ganjoo, Shveta Sharma
Abstract
Abstract Quantum chemical analysis of some Thiazole derivatives, namely (2-Chlorobenzothiazole; 5-acetyl-2,4dimethylthiazole; 2-Chlorobenzothiazole; Phthalylsulfathaizole; 2,4,5 Trimethyl thiazole) was performed by using Gaussian 9 software with semi-empirical calculation method such as density functional theory (DFT) and the basis sets used were the DFT/B3LYP methods using 6-311G (d, p). Various quantum chemical parameters such as electronic density, highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO) energy levels, and the energy difference between highest and lowest unoccupied molecular orbitals (E LUMO -E HOMO ), etc. were calculated. High EHOMO values suggests that the molecule can contribute the electrons towards bond formation; however, the lower values of ELUMO indicate that the molecule can easily accept the electrons. Besides that, the low value of the energy bandgap (ΔE) confirms the excellent inhibition efficiencies of the derivatives. Furthermore, by using these frontier orbital energies, different parameters like ionization energy, electron affinity, global hardness, electronegativity were also calculated. In this article, a theoretical study was performed only to determine the correlation between various parameters related to the electronic structure of Thiazole derivatives and their competence to mitigate the corrosion process.