Oxidation and TD-DFT of Toxic Acriflavine Hydrochloride Dye by Potassium Permanganate in Neutral Media: Kinetics and Removal of Dyes from Wastewater

Abstract

Fabrication of dye thin films is accomplished through physical vapor deposition with a thickness of 150 ± 5 nm. Kinetically, the reduction of permanganate ion as a multi-equivalent oxidant by acriflavine hydrochloride (ACFH) in a neutral medium has been studied spectrophotometrically. In the presence of a pseudo-first-order reaction, the experimental results suggest fractional first-order kinetics in [ACFH] and a first-order dependency in [MnO4-]. The spectroscopic identification of intermediate species involving complexes of Mn (V) coordination has been examined along with a unique nitro-derivative-ACF (NDACF) synthesis. Based on the estimated activation values, which are in great agreement with the kinetic data obtained, oxidation reaction mechanism was postulated and described. The data exactly determine that ΔEgOpt the amount decreases from 1.566 eV for [ACFH]TF to 1.36 eV for [NDACF]TF for isolated molecules in the gaseous state utilizing TD-DFT model, HOMO and LUMO calculation. The improvements in kinetical and optical properties were achieved, and it is promising to use [NDACF]TF as solar cell application.