Molecular Charge-Transfer Complex between Thymol Drug and Bromocresol purple

Abstract

The charge-transfer complex of the thymol (TY) {2-isopropyl-5-methylphenol} Drug with {4,4'-(1,1-Dioxido-3H-2,1-benzoxathiole-3-ylidene)- bis(2-bromo-6-methylphenol)} Bromocresol purple (BCP) were studied spectrophotometrically in different solvents. Using application Benesi-Hildebrands equation, molar extinction coefficient (εCT), the equilibrium constant (KCT) and thermodynamic parameters were estimated. The geometric parameters, electronic properties and molecular electrostatic potential were calculated. Elemental analyses (CHN) IR, UV–Vis techniques investigation were used to characterize and conforms the molecular structure of thymol CT-complex. Quantum chemical calculations have been carried out by using density functional theory and time-dependent density functional theory calculations.