Organic Light Emitting Properties of the Functional Pyridine-containing Diacylhydrazones

摘要

The pyridine-containing diacylhydrazones derivatives are functional organic light emitting molecular materials. In this paper, The S_0 ground states and the S_1 excited states of the four pyridine-containing diacylhydrazones compounds were optimized with density functional theory (DFT) at B3LYP/3-21+G level and single-excitation configuration interaction at CIS/3-21+G method, respectively. We discussed in detail the relationships between the molecular orbital energy, absorption and emission performances and the structures of the four compounds. In addition, the analysis on frontier molecular orbital (FMO) energy gaps indicated that the stronger the conjugations are, the much more red-shift of the absorption spectrum will be. According to the calculated absorption and emission spectra data, it can be conclude that four pyridine-containing diacylhydrazones compounds are one of the alternative electron transporting and photoactive materials.