Influences of enhanced conjugated framework on the structures and photophysical properties of BF_2 core compounds containing 1,8- naphthyridine derivative: A DFT/TD-DFT study

摘要

We have studied the structural and photophysical characteristics of a series of 1,8-naphthyridine-BF2 compounds in detail. The purpose of quantum-chemical calculations is to study the effect of electron-withdrawing (electron-donating) substituents and core-frame conjugation on the optical properties. The solvent effects are researched in toluene, CH2Cl2, THF, acetone, CH3CN and CH3OH solutions, respectively, by polarizable continuum model (PCM). The results show that the HOMO, LUMO, energy gaps, IP and EA of BF2 core compounds 1-3 containing 1,8-naphthyridine change regularly due to the different degrees of conjugation framework. However, the influence of the substituent changes on these molecules is not significant. The results also show that the maximum absorption wavelengths of the complexes exhibit blue shift as the polarity of the solvent increases from toluene to CH3OH. In addition, the absorption wavelengths of the studied molecules are red-shifted to some extent due to the increased conjugation in the central framework. All calculations reveal that the naphthyridine-BF2 compounds are expected to be a useful luminescent material for OLEDs.