Nonlinear optical (NLO) response of pristine and functionalized dodecadehydrotribenzo[18]annulene ([18]DBA): A theoretical study

چکیده مقاله

The structural, electronic, and nonlinear optical (NLO) properties of pristine dodecadehydrotribenzo[18]annulene ([18]DBA) functionalizing with the alkali metal atom (Li and Na), NH₂ and NO₂ functional groups and its location are inspected through density functional theory (DFT) calculations. The NBO analysis indicates that functionalizing [18]DBA caused increasing charge transfer (CT) and introduced a new acceptordonor model for NLO materials due to the structure with of π-electron of [18]DBA. The results demonstrate that the functional groups notably narrow the energy gap of [18]DBA, and the electronic character of [18]DBA is sensitive to the functional groups. Furthermore the considered functional groups enhance the static first and second hyperpolarizability of [18]DBA. Interestingly, replacement of H atom by Na and NO₂ in [18]DBA leads to large static first hyperpolarizability (β₀) values of 3977.40 and 3722.56 au and very great static second hyperpolarizability (γ_tot) 980380.40 and 752886.20 au, respectively, which is the largest among the considered functionalizing structures. Also transition energies (ΔE) decrease due to functionalizing, and the best location for functionalizing is position 2. © 2016 The Chemical Society of Japan.