Influence of Electron Donor and Acceptor Groups (Push-Pull System) on Structure. Electronic and Optical Properties of [22] Annulene

In this research, the effects of the substitutions on structure, electronic, Non-Linear Optical (NLO) and optical properties of [22] annulene was studied. Decreasing in the values of E-g as consequence of electron donor and acceptor attachment reveals the increase in their corresponding electrical conductance. It was illustrated that the structures considerably increase their polarizability and first hyperpolarizabilties. The highest first hyper-polarizability was obtained in the Ed1-[22]AN-Eac2, Ed2-[22]AN-Eac2 and Ed2-[22]AN-Eac3 cases which offers them as appropriate candidates for use in NLO materials. Finally the effects of electron donor and acceptor groups on the UV-visible absorption were explored. As the results it was illustrated that the Ed1-[22]AN-Eac2 and Ed2-[22]AN-Eac2 has more shifting in wavelength of visible absorption which is in consistency with higher NLO response of them.