Reactivity of eumelanin building blocks: A DFT study of monomers and dimers.

摘要: Abstract Melanins are natural pigments with important biological properties and have been considered promising materials for several bio-electronic applications. In spite of it, until now there is no satisfactory understanding the macromolecular structure these compounds. this work, we employed electronic calculations to evaluate local reactivity on monomeric building blocks eumelanin a varied combination units (dimers). The studies were accomplished by Condensed-to-Atoms Fukui Indexes in DFT approach. results evidenced dominance order that guides polymerization process melanin. addition, from differences reactivities it was possible better understand reactions can take place during synthesis estimate how they could be influenced experimental conditions.