The electronic absorption spectra of subphthalocyanine in different solvents: A TDDFT study with long range corrected density functionals

• 1、Faculty of Materials and Energy, Southwest University, Chongqing, 400715

Abstract：Because of the unique physical, chemical and optical characteristics of subphthalocyanine, it has been widely applied in organic photovoltaic materials, light-emitting devices, field effect transistors, etc. and attracted global researchers. In the present work, we utilize BP86, B3LYP, LC-ωPBE, ωB97XD, and CAM-B3LYP density functionals to calculate the electronic absorption spectrums of subphthalocyanine in chloroform, dichloromethane and o-dichlorobenzene solvents. To simulate solvent effect, we apply integral equation formalism variant polarized continuum model in geometry optimization and excited state calculations. We find that ωB97XD and CAM-B3LYP results agree well with experimental absorption wavelength. In addition, the changes of dielectric constants (from 4.71 to 9.99) seem not to influence the absorption spectrums of subphthalocyanine noticeably in different solvents. But the coupling between solvent molecules and solute molecule may have strong influence.

Keywords： Physical Chemistry TDDFT subPC solvation effect electronic absorption spectrum dielectric constant