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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...
In tris(8-hydroxyquinolinato)aluminum (mer-Alq3) position for substitution plays an important role. We explain the push–pull effect on the charge transfer and optical properties, if only one of the ligand among three ligands of meridianal isomer of mer-Alq3 has been substituted. To check this effect, we substituted A-ligand with electron-donating group at position 4 and electron-withdrawing group...
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