Excited state electronic structures and photochemistry of different oxidation states of 2,2′-azino-bis-(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS)

The molecular structures of 2,2-azino-bis-(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS), were calculated by using time-dependent density functional theory (TDDFT) model with M062X method with 6-311G (d, p) basis set. In this work, the ABTS were theoretically investigated from the geometric structure, the energy levels of the lowest unoccupied molecular orbital (LUMO) and the highest occupied molecular orbital (HOMO), the energy level gap Lambda EHOMO-LUMO of the molecular ground state, excited stated properties and the electronic absorption spectra of different oxidation states. We studied the energy levels of LUMO and HOMO of ABTS in different oxidation states. Frontier molecular orbital analysis can provide insight into the nature of excited states. ABTS was synthesized from N-ethylamine by total synthesis. Then, we measured the UV-Vis spectra of ABTS before and after being oxidized by K2S2O8. The calculated electronic structures and photochemical properties of different oxidation state of ABTS were in accordance with the experimental result. This work demonstrates the relationship between the electronic structures and photochemistry of different oxidation states ABTS hence paves the way for the rationally synthesis and deepen understanding of the photophysical properties of ABTS materials. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

In this study, the molecular structures, energy levels, excited state properties, and electronic absorption spectra of ABTS were theoretically investigated using TDDFT model. The relationship between electronic structures and photochemistry of different oxidation states of ABTS was demonstrated, paving the way for rational synthesis and deepening understanding of the photophysical properties of ABTS materials. The experimental results were in accordance with the calculated electronic structures and photochemical properties of different oxidation states of ABTS.