Tuning the electronic and optical properties of [26] annulene by electron donor and acceptor groups (push–pull system)

This study was aimed at investigating the effect of electron donor and acceptor groups on electrical and optical properties of pi-conjugated [26] annulene. The results of the study showed that almost all selected substitutions reduced the value of $$E_{\mathrm{g}}$$ compared with pristine annulene. Calculated dipole moments for the sandwiched forms of annulene are noticeably greater than those of its pristine form, of which the ED2–ANN–QB2 had the maximum value for dipole moment. It was found that the influence of electron donor and acceptor groups on annulene optical properties is very significant. More optical activity improvement was seen in the case of using QB2 and QB3 in one side and other electron donor groups in opposite side of [26] annulene molecule. The higher optical activity of these sandwiched molecules corresponds to higher electron transfer in them. The results of this research may be useful in designing new photosensitizers.