TY - EJOUR
AU - Fekri, Mohammad Hossein
AU - Karimpoor, Niko
AU - Ghasemian, Motaleb
AU - Soleymani, Samaneh
AU - Mehr, Maryam Razavi
PY - 2023
DA - November
TI - Theoretical investigation of structural, electronical, and optical properties of [18] DBA annulene and its derivatives
T2 - Journal of Theoretical and Applied Physics
VL - 17
L1 - 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/
DO - 10.57647/j.jtap.2023.1701.01
N2 - 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.
IS - 1
PB - OICC Press
KW - Annulene, Electronic properties, Hyperpolarizability, Nonlinear optical 
EN -