DFT and TD-DFT approach for the analysis of NLO and OLED applications of 9-anthraldehyde

Abstract

The geometric parameters characterization and ground state energies for 9-anthraldehyde have been calculated using density functional theory (DFT). NBO analysis has been done on the same level to investigate the hyper conjugative interaction. HF/6-31G (d) method is adopted to calculate the first order hyperpolarizability (β). Frontier molecular orbital analysis has also been done in support of β. The excited state energies, as well as absorption wavelengths, are computed using time dependent-density functional theory (TD-DFT). For the emission wavelength the excited state geometry optimization has been carried out using configuration interaction singlets (CIS). The emission wavelength has been calculated in TD-DFT approach. The theoretical data so obtained is analyzed for the applications of NLO and OLED. One of the important conclusions from our study is that this material is suitable for both the applications. The macroscopic second harmonic generation (SHG) efficiency has also been identified through Kurtz–Perry powder technique.