Abstract
Due to their application in fenestration, automotive and aircraft technologies, the importance of electrochromic materials has grown considerably in the last decades. Theoretical prediction of their optical properties should contribute to their better characterization and can help the explanation of the experimental data. The one-photon absorption spectra of three representative electrochromic systems (methylviologen, 3,7-diazabenzophosphole, and helical helquat) have been computed employing methods rooted in density functional theory and its time-dependent extension. Four different exchange correlation functionals (B3LYP, M06, PBE0, and wB97XD) have been used for the reproduction of the geometrical structures and the absorption spectra of three different oxidation states for each considered system. Results show as the major part of the used functionals is able to correctly reproduce the spectrochemical properties of the title compounds.
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