Original paper
Kaxiras’s Porphyrin: DFT Modeling of Redox-Tuned Optical and Electronic Properties in a Theoretically Designed Catechol-Based Bioinspired Platform
Abstract
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...
Paper Details
Title
Kaxiras’s Porphyrin: DFT Modeling of Redox-Tuned Optical and Electronic Properties in a Theoretically Designed Catechol-Based Bioinspired Platform
Published Date
Nov 7, 2017
Journal
Volume
2
Issue
4
Pages
21 - 21
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Notes
History