Combined Experimental and TDDFT-DFT Computation, Characterization, and Optical Properties for Synthesis of Keto-Bromothymol Blue Dye Thin Film as Optoelectronic Devices

Abstract

Keto-bromothymol blue [BTB]keto was quantitatively prepared by potassium permanganate oxidation of bromothymol blue in an alkaline medium at pH > 12. When reacting with dinitrophenyl hydrazine and hydroxylamine, the obtained keto derivatives were characterized by FTIR, TDDFT-DFDT computations, and optical properties. The resulting compounds were found to have a high chelation affinity with most of the dinitrophenyl hydrazine and hydroxylamine forming stable bromothymol blue coordination compounds. The commodity has low cost and high performance and is used in food, drink, or other non-food applications such as pharmaceuticals. Furthermore, keto-bromothymol blue dye is applied for commercial, psychological, and functional purposes in dietary supplements and pharmaceutical products. The characterization of the [BTB]keto, [KBTB-DNPH], and [KBTB-HA] thin films was carried out by some practices comprising UV–Vis, and thin films were fabricated by a spin coating. The direct energies were 2.452 eV, 1.991 and 2.927 eV for [BTB]keto, [KBTB-DNPH] and [KBTB-HA] thin films, respectively. The \(\Delta {E}_{\mathrm{g}}^{\mathrm{Opt}}\) values were computed depend on the difference among HOMO and LUMO using the DMol3 method in TDDFT-DFT computations. The optical dispersion of the thin films was confirmed in terms of WD model. DFT/DMol3 and Gaussian 09w/DFT computations were used for the optimization of the keto-derivatives as gaseous state molecule matrices. The Gaussian program is in good agreement with the experimental analysis for synthetic IR, MEP, and UV–Vis optical properties. In addition, the optoelectrical parameters have been calculated for the film, namely n(λ), k(λ), dielectric constant, and optical conductivity. CASTEP simulated values are consistent with the experimental values for optical parameters of dye derivative thin films. The fabricated thin films can be used as a candidate material for optoelectronic devices and solar cells.Graphic Abstract