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Materials 2017, 10(9), 981; doi:10.3390/ma10090981

Time-Dependent Density Functional Computations of the Spectrochemical Properties of Dithiolodithiole and Thiophene Electrochromic Systems

Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, I-87036 Arcavacata di Rende, Italy
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Received: 19 July 2017 / Revised: 15 August 2017 / Accepted: 22 August 2017 / Published: 23 August 2017
(This article belongs to the Special Issue Organic Electrochromic Materials)
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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. View Full-Text
Keywords: TDDFT; organic electrochromic systems; dithiolodithiole; thiophene TDDFT; organic electrochromic systems; dithiolodithiole; thiophene
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MDPI and ACS Style

De Simone, B.C.; Mazzone, G.; Marino, T.; Russo, N.; Toscano, M. Time-Dependent Density Functional Computations of the Spectrochemical Properties of Dithiolodithiole and Thiophene Electrochromic Systems. Materials 2017, 10, 981.

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