Open AccessTheoretical study of Aniline-Thiophene based Polymers
Author(s) -
P. P. Zamora,
María Belén Camarada,
F. R. Díaz,
M. A. del Valle,
Linda Cattin,
Guy Louarn,
Mònica Soler,
J.C. Bérnède
Publication year - 2017
Publication title -
journal of advances in chemistry
Language(s) - English
Resource type - Journals
ISSN - 2321-807X
DOI - 10.24297/jac.v6i2.6582
Subject(s) - thiophene , aniline , polymerization , polymer , density functional theory , monomer , materials science , atomic orbital , reactivity (psychology) , electrophile , computational chemistry , band gap , polymer chemistry , chemical physics , chemistry , organic chemistry , physics , quantum mechanics , catalysis , medicine , alternative medicine , pathology , optoelectronics , electron , composite material
In this work, two kinds of novel thiophene-aniline polymers, were studied through theoretical protocols in order to find new insights about the polymerization mechanism, the chemical structure and optical properties exhibited by this kind of conducting materials. The dual descriptor—a local reactivity descriptor derived from conceptual density functional theory— and the condensed electrophilic Fukui index were used to describe the most probable sites of polymerization. Frontier orbitals energies were calculated to predict the band gap of both polymeric films. All results demonstrated how theoretical protocols help in the understanding of chemical polymerization mechanism and in the prediction of relevant properties, which can accelerate the synthesis process of new monomers