The Design of Blue Emitting Materials Based on Spirosilabifluorene Derivatives

Abstract

Abstract. Ground state geometries and electronic properties of four experimentally reported spirosilabifluorene derivatives are calculated by HF(DFT)/6-31G* method. Their first excited state geometries are investigated using CIS/6-31G* method. The absorption and emission spectra are evaluated by TD-B3LYP/6-31G* and show an excellent agreement with the experimental data. The "CH"/N substituted spirosilabifluorene derivatives are also investigated. Compared to the pristine molecule, no significant change of the emission wavelengths are found for the "CH"/N substituted derivatives. Furthermore, we find that the performance and the optical properties of these derivatives can be improved through oligomerization or addition of a phenyl group.