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Theoretical investigation of structural, electronical, and optical properties of [18] DBA annulene and its derivatives



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.

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