TY - JOUR ID - 61768 TI - Theoretical Study on Structure and Electronic Properties of Aniline-5-Membered Heterocyclic Co-oligomers JO - Physical Chemistry Research JA - PCR LA - en SN - 2322-5521 AU - Dadras, Abbass AU - Nateghi, Mohammad Reza AU - Kalantari-Fotooh, Frough AD - Department of chemistry, Yazd Branch, Islamic Azad University, Yazd, Iran AD - Department of Chemistry, Islamic azad university, Yazd Branch Y1 - 2018 PY - 2018 VL - 6 IS - 3 SP - 463 EP - 478 KW - aniline KW - Density functional theory KW - Furan KW - Band gap KW - Conducting polymers DO - 10.22036/pcr.2018.119027.1469 N2 - 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 density functional theory (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 lowest band gap and longest (3.21 eV) wavelength of absorption (and then 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. UR - https://www.physchemres.org/article_61768.html L1 - https://www.physchemres.org/article_61768_bf746a47c77865175dfa10f9d29888f6.pdf ER -