In this study, we designed squaraine-based dyes with a 2-amino pyrrole donor unit and acene groups like anthracene and pentacene. These dyes incorporate three different electron-withdrawing groups - cyanoacrylate (A1), phosphonate (A2) and boronic acid (A3) - as linkers to the TiO semiconductor. The spectroscopic, electronic and photochemical properties of these compounds were investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT) simulations.
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