Ji, Feixiang published the artcileExcited state electronic structures and photochemistry of different oxidation states of 2,2′-azino-bis-(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS), Computed Properties of 30931-67-0, the publication is Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy (2021), 119503, database is CAplus and MEDLINE.
The mol. structures of 2,2-azino-bis-(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS), were calculated by using time-dependent d. functional theory (TDDFT) model with M062X method with 6-311G (d, p) basis set. In this work, the ABTS were theor. investigated from the geometric structure, the energy levels of the LUMO (LUMO) and the HOMO (HOMO), the energy level gap ΔEHOMO-LUMO of the mol. 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 MO anal. can provide insight into the nature of excited states. ABTS was synthesized from N-ethylaniline by total synthesis. Then, we measured the UV-Vis spectra of ABTS before and after being oxidized by K2S2O8. The calculated electronic structures and photochem. properties of different oxidation state of ABTS were in accordance with the exptl. result. This work demonstrates the relationship between the electronic structures and photochem. of different oxidation states ABTS hence paves the way for the rationally synthesis and deepen understanding of the photophys. properties of ABTS materials.
Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy published new progress about 30931-67-0. 30931-67-0 belongs to thiazole, auxiliary class Salt,Hydrazine,Amine,Benzothiazole, name is Ammonium 2,2′-(hydrazine-1,2-diylidene)bis(3-ethyl-2,3-dihydrobenzo[d]thiazole-6-sulfonate), and the molecular formula is C18H24N6O6S4, Computed Properties of 30931-67-0.
Referemce:
https://pubchem.ncbi.nlm.nih.gov/compound/thiazole,
Thiazole | chemical compound | Britannica