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

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