Theoretical investigation of 4-(2,3-dihydro[3,4-6][1,4][dioxin-5-yl) aniline copolymer
کد مقاله : 1206-PHYSCHEM20
نویسندگان:
1فروغ کلانتری فتوح *، 2محمد رضا ناطقی، 3محسن محمدی
1استاد/ دانشگاه آزاد
2استاد/دانشگاه آزاد یزد
3دانشجوی/دانشگاه ازاد یزد
چکیده مقاله:
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 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 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.
کلیدواژه ها:
Copolymer, EDOT, DFT, Optical properties
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