Computed Properties of C18H24N6O6S4On May 15, 2021 ,《Excited state electronic structures and photochemistry of different oxidation states of 2,2′-azino-bis-(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS)》 appeared in Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy. The author of the article were Ji, Feixiang; Guo, Yurong; Wang, Mengqi; Wu, Zibo; Shi, Yanan; Zhao, Xiaoying; Wang, Haiyuan; Feng, Xia; Zhao, Guangjiu. The article conveys some information:
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. After reading the article, we found that the author used ABTS Diammonium(cas: 30931-67-0Computed Properties of C18H24N6O6S4)
ABTS Diammonium(cas: 30931-67-0) belongs to anime. In organic chemistry, amines are compounds and functional groups that contain a basic nitrogen atom with a lone pair. Amines are formally derivatives of ammonia (NH3), wherein one or more hydrogen atoms have been replaced by a substituent such as an alkyl or aryl group (these may respectively be called alkylamines and arylamines; amines in which both types of substituent are attached to one nitrogen atom may be called alkylarylamines).Computed Properties of C18H24N6O6S4
Referemce:
Thiazole | C3H3NS – PubChem,
Thiazole | chemical compound | Britannica