DFT Calculations of Thiourea Derivatives Containing a Thiazole Moiety for the Evaluation of Antifungal Activity

Abstract

We report here the correlation between the quantum chemical parameters and the reported antifungal activity of thiourea derivatives containing a thiazole moiety (1a-1d). The structure of thiourea derivatives were optimized by Density Functional Theory (DFT) using B3LYP method with 6-31G (d,p) basis set. The optimized molecular geometry, bond lengths, bond angles and band gap were investigated. Quantum chemical parameters of the compounds viz. EA, IP, Electronegativity, hardness (η) and softness (σ) showed strong correlation with the reported antifungal activity of studied compounds. Geometrical parameters have been compared with the available experimental results. The structureactivity relationship was also studied.