Title of article
Theoretical Study on Structure and Electronic Properties of Aniline-5-Membered Heterocyclic Co-oligomers
Author/Authors
Dadras, A Department of Chemistry - Yazd Branch - Islamic Azad University, Yazd , Nateghi, M.R Department of Chemistry - Yazd Branch - Islamic Azad University, Yazd , Kalantari-Fotooh, F Department of Chemistry - Yazd Branch - Islamic Azad University, Yazd
Pages
16
From page
463
To page
478
Abstract
With the aim of exploring the electronic and optical properties of some interesting conductive copolymers in view of potential
applications, a regular oligomer systems made of aniline and three reference heterocyclic compounds (pyrrole, thiophene and furan) are
studied using density functional theory (DFT) and time dependent DFT (TDDFT) calculations at B3LYP/6-31+G(d,p) level. It was found
that poly (aniline-co-pyrrole) has the lowest ionization potential (4.48 eV) and electro affinity (0.77 eV) while poly (aniline-co-thiophene)
has the lowest band gap and longest (3.21 eV) wavelength of absorption (and therefore the highest electronic conjugation) among the
studied molecules. Comparison of the theoretical data and spectroscopic results obtained by DFT calculations with those experimentally
obtained show very good agreement.
Keywords
Aniline , Density functional theory , Furan , Band gap , Conducting polymers
Journal title
Astroparticle Physics
Serial Year
2018
Record number
2450183
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