| Prediction of oxidation potential for a series of oligopyrroles in THF solvent using DFT calculations |
| کد مقاله : 1185-PHYCHEM23 |
| نویسندگان |
|
زینب اشرفی * شیمی فیزیک-شیمی-صنعتی شاهرود-شاهرود-ایران |
| چکیده مقاله |
| potential (Eox) of a series of oligopyrroles including di, tri, tetra, penta, hexa, hepta and octa-pyrrole was predicted using quantum mechanical calculations. The obtained results were compared with the available values of experimental data and an acceptable agreement was obtained. The results showed that with increasing the length of the oligomer chain and increasing the conjugation property of π-electron systems, the Eox values also decrease. Finally, by extrapolating the data of studied oligomers, the oxidation potential for polypyrrole was predicted in THF solvent. |
| کلیدواژه ها |
| Oxidation potential; Thermodynamic cycle; Oligopyrrole; Density functional theory. |
| وضعیت: پذیرفته شده برای ارائه شفاهی |