Theoretical investigation of 4-(2,3-dihydro[3,4-6][1,4][dioxin-5-yl) aniline copolymer

Subject Areas :

Forough Kalantari Fotooh ¹ , Mohammad Reza Nateghi ² , Mohsen Mohammadi ³

1 - Department of chemistry, Yazd Branch, Islamic Azad University, Yazd, Iran
2 - Department of chemistry, Yazd Branch, Islamic Azad University, Yazd, Iran
3 - Department of chemistry, Yazd Branch, Islamic Azad University, Yazd, Iran

Received: 2022-01-07 Accepted : 2022-01-07 Published : 2020-05-01

Keywords: DFT, optical properties, Copolymer, EDOT,

Abstract :

Poly 4-(2,3-dihydro[3,4-6][1,4][dioxin-5-yl) aniline (EDOT-Ani) is an interesting novel monomer which can be used as an electrode in fabrication of dye synthesized solar cells. In this paper a DFT method with B3LYP/6-31G* level of theory was used for investigating the structural, electronic and optical properties of different configurations of 4-EDOT-Ani. The structural parameters were calculated and indicated that the EDOT-Aniline has a benzoid structure. Gibbs free energy calculations show that gauch- anti configuration is the most energetically stable structure. The HOMO-LUMO gaps were calculated their counters were interpreted. The IR spectrum was simulated and show good correlation with experimental values. Finally, TDDFT calculations were used for obtaining the UV spectra of all configurations.