| DFT study of structural, electronic and UV-Vis spectra properties of oligopyrrole chains as candidate conducting materials |
| کد مقاله : 1180-PHYCHEM23 |
| نویسندگان |
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زینب اشرفی * شیمی فیزیک-شیمی-صنعتی شاهرود-شاهرود-ایران |
| چکیده مقاله |
| Density functional theory (DFT) is used to study geometry structure, electronic and UV-Visible spectra properties for a series of oligopyrroles including di, tri, tetra, penta, hexa, hepta and octa-pyrrole. Analysis of the HOMO-LUMO band gap and the UV-visible spectral properties demonstrate the facility of hole transport for the oligopyrroles as a potential candidate for conducting polymers. |
| کلیدواژه ها |
| Pyrrole; Density functional theory; Geometry structure; UV-Vis spectra. |
| وضعیت: پذیرفته شده برای ارسال فایل های ارائه پوستر |