Time-Dependent Density Functional Computations of the Spectrochemical Properties of Dithiolodithiole and Thiophene
Bruna Clara De Simone1, Gloria Mazzone2, Tiziana Marino3
1Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, I-87036 Arcavacata di Rende, Italy. bruna.desimone@unical.it.
Abstract:
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.
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