@article{Fekri_Karimpoor_Ghasemian_Soleymani_Mehr_2023, title={Theoretical investigation of structural, electronical, and optical properties of [18] DBA annulene and its derivatives}, volume={17}, url={https://oiccpress.com/journal-of-theoretical-and-applied-physics/article/theoretical-investigation-of-structural-electronical-and-optical-properties-of-18-dba-annulene-and-its-derivatives/}, DOI={10.57647/j.jtap.2023.1701.01}, abstractNote={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.}, number={1}, journal={Journal of Theoretical and Applied Physics}, publisher={OICC Press}, author={Fekri, Mohammad Hossein and Karimpoor, Niko and Ghasemian, Motaleb and Soleymani, Samaneh and Mehr, Maryam Razavi}, year={2023}, month={Nov.}, keywords={Nonlinear optical, Annulene, Electronic properties, Hyperpolarizability} }