آمار
| تعداد نشریات | 50 |
| تعداد شمارهها | 2,044 |
| تعداد مقالات | 19,130 |
| تعداد مشاهده مقاله | 22,385,886 |
| تعداد دریافت فایل اصل مقاله | 20,901,981 |
Theoretical investigation of structural, electronical, and optical properties of [18] DBA annulene and its derivatives | ||
| Journal of Theoretical and Applied Physics | ||
| مقاله 1، دوره 17، شماره 1، خرداد 2023 | ||
| نوع مقاله: Scientific Research Manuscript | ||
| شناسه دیجیتال (DOI): 10.30495/jtap.172301 | ||
| نویسندگان | ||
Mohammad Hossein Fekri   ؛ Niko Karimpoor؛ Motaleb Ghasemian؛ Samaneh Soleymani؛ Maryam Razavi Mehr
| ||
| Department of Chemistry, Ayatollah Borujerdi University, Borujerd, Iran. | ||
| چکیده | ||
| The structure geometry, vibrational frequencies, electronic and optical properties of a series of donor-acceptor substituted dodecadehydrotribenzo [18] annulenes ([18] DBA) were investigated using the B3LYP method at a 6-31+G (d, p) basis set. After optimization of the structures, HOMO and LUMO energies, gap energy (Eg), global hardness (η), chemical potential (μ), electrophilicity index (ω), maximum charge transfer (∆Nmax), electronegativity (χ), Fermi level (EFL), wavelength (λ), oscillator power (f0), and participation percentage (% Con) for [18] DBA derivatives. A significant increase in the first hyperpolarizability was observed by substitution on [18] DBA. The results of this study may be used to design and construct materials with adjustable electrical properties. The results indicate that the NLO response of [18] DBA could be enhanced by functionalizing different substitutions. In general, the NLO response and electronic properties of the S1-10 are more excellent than others. | ||
| کلیدواژهها | ||
| annulene؛ nonlinear optical؛ electronic properties؛ hyperpolarizability | ||
|
آمار تعداد مشاهده مقاله: 81 |
||
