Kaxiras’s Porphyrin: DFT Modeling of Redox-Tuned Optical and Electronic Properties in a Theoretically Designed Catechol-Based Bioinspired Platform

A detailed computational investigation of the 5,6-dihydroxyindole (DHI)-based porphyrin-type tetramer first described by Kaxiras as a theoretical structural model for eumelanin biopolymers is reported herein, with a view to predicting the technological potential of this unique bioinspired tetracatechol system. All possible tautomers/conformers, as well as alternative protonation states, were explored for the species at various degrees of...