Tianjin Key Laboratory of Molecular Optoelectronic Sciences, Institute of Chemistry, National Demonstration Center for Experimental Chemistry & Chemical Engineering Education, National Virtual Simulation Experimental Teaching Center for Chemistry & Chemical Engineering Education, Department of Chemistry, School of Science, Tianjin University, Tianjin 300354, China.
Tianjin Key Laboratory of Molecular Optoelectronic Sciences, Institute of Chemistry, National Demonstration Center for Experimental Chemistry & Chemical Engineering Education, National Virtual Simulation Experimental Teaching Center for Chemistry & Chemical Engineering Education, Department of Chemistry, School of Science, Tianjin University, Tianjin 300354, China.
Spectrochim Acta A Mol Biomol Spectrosc. 2021 May 15;253:119503. doi: 10.1016/j.saa.2021.119503. Epub 2021 Jan 29.
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 ΔE 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 KSO. 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.
使用含时密度泛函理论（TDDFT）方法和 M062X 方法，在 6-311G（d，p）基组下，对 2,2-偶氮双（3-乙基苯并噻唑啉-6-磺酸）（ABTS）的分子结构进行了计算。在这项工作中，从几何结构、最低未占据分子轨道（LUMO）和最高占据分子轨道（HOMO）的能级、分子基态的能级间隙ΔE、激发态性质和不同氧化态的电子吸收光谱等方面对 ABTS 进行了理论研究。我们研究了 ABTS 在不同氧化态下的 LUMO 和 HOMO 能级。前沿分子轨道分析可以深入了解激发态的性质。ABTS 是由 N-乙基胺通过全合成合成的。然后，我们测量了 ABTS 在被 KSO 氧化前后的紫外-可见光谱。不同氧化态 ABTS 的计算电子结构和光化学性质与实验结果相符。这项工作证明了不同氧化态 ABTS 的电子结构和光化学之间的关系，为合理合成和深化 ABTS 材料的光物理性质的理解铺平了道路。
