二硫醇二硫醚和噻吩电致变色体系光谱化学性质的含时密度泛函计算

De Simone Bruna Clara, Mazzone Gloria, Marino Tiziana, Russo Nino, Toscano Marirosa

Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, I-87036 Arcavacata di Rende, Italy.

Materials (Basel). 2017 Aug 23;10(9):981. doi: 10.3390/ma10090981.

The importance of organic electrochromic materials has grown considerably in recent decades due to their application in smart window, automotive, and aircraft technologies. Theoretical prediction of the optical properties should contribute to their better characterization and help the explanation of the experimental data. By using various exchange-correlation functionals, we show how density functional theory (DFT) and the related time-dependent formulation (TDDFT) are able to correctly reproduce the spectrochemical properties of dithiolodithiole and thiophene organic electrochromic systems.

近几十年来，有机电致变色材料因其在智能窗户、汽车和飞机技术中的应用而变得相当重要。光学性质的理论预测应有助于对其进行更好的表征，并有助于解释实验数据。通过使用各种交换关联泛函，我们展示了密度泛函理论（DFT）和相关的含时公式（TDDFT）如何能够正确地再现二硫醇二硫醚和噻吩有机电致变色体系的光谱化学性质。