Theoretical and experimental investigation on the near-infrared and UV–vis spectral regions of a newly synthesized triarylamine electrochromic system

Abstract A new triarylamine derivative, N,N0-Bis(4-heptanoylamidophenyl)-N,N0-di(4-methoxyphenyl)-1,4-phenylenediamine, with stable electrochromism in nearinfraredand visible light regions, has been synthesized andcharacterized at theoretical and experimental level. Thedetected and simulated spectra, with and without thepresence of an external potential at different values, clearlyshow that this mixed-valence system undergoes ionizationat a low value of the applied potential, and the formedradical cation absorbs in the near-infrared region with anintense peak located at 1,040 nm. Density functionalcomputations give the geometrical structure and absorptionproperties in very good agreement with experiment,allowing assigning the electronic transition and contributingto an understanding of the electron-transfer processbetween the two redox centers.