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

Poly 4-(2,3-dihydro[3,4-6][1,4][dioxin-5-yl) aniline (EDOT-Ani) is an interesting novel monomer whichcan be used as an electrod 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 differentconfigurations of 4-EDOT- Ani. The structural parameters were calculated and indicated that the EDOT- Aniline has abenzoid structure. Gibbs free energy calculations show that gauch- anti configuration is the most energetically stablestructure. The HOMO-LUMO gaps were calculated their counters were interpreted. The IR spectrum was simulatedand show good correlation with experimental values. Finally, TDDFT calculations were used for obtaining the UVspectra of all configurations.

Keywords:

Copolymer , EDOT , DFT , Optical properties