Can fused thiophene–pyrrole-containing rings act as possible new electrochromic dyes? A computational prediction

Abstract

The computed electronic spectra of neutral, radical cation and dication species for a series of fused thiophene–pyrrole-containing ring systems clearly suggest that these molecules can be used as new electrochromic materials. The calculations have been performed in the framework of the time-dependent density functional linear response theory employing different exchange–correlation functionals. Based on our results, we can indicate the long-chain molecules with twelve and fourteen rings, not yet synthesized, as the best candidates for electrochromic devices operating in the near-infrared region. The calculated properties are in excellent agreement with the available experimental data.