2,7′-（Ethylene）-bis-8-hydroxyquinoline was optimized with DFT/B3LYP and ab initio HF methods, so ion- ization potential and electron affinity could be determined. Absorption spectrum was calculated by ZINDO and TD-...2,7′-（Ethylene）-bis-8-hydroxyquinoline was optimized with DFT/B3LYP and ab initio HF methods, so ion- ization potential and electron affinity could be determined. Absorption spectrum was calculated by ZINDO and TD-DFT. CIS method was used to calculate the S1 excited states of the compound and afterwards the emission spectrum was computed. When the solvent effect was taken into account, the computed results show encouraging agreement with known experimental data. The results of analyzing the relationship between the energies and absorption spectra indicate that the ability to transporting electrons is strengthened compared with 8-hydroxyquinoline and that absorption and emission spectra are red-shifted. The intramoleeular reor- ganization energy of tris（2,7′-（ethylene）-bis-8-hydroxyquinoline）-aluminum implies its electron transporting property is worse than tris（8-hydroxyquinoline）-aluminum. The predicted maximum emission wavelength is red-shifted compared with tris（8-hydroxyquinoline）-aluminum.展开更多
文摘2,7′-（Ethylene）-bis-8-hydroxyquinoline was optimized with DFT/B3LYP and ab initio HF methods, so ion- ization potential and electron affinity could be determined. Absorption spectrum was calculated by ZINDO and TD-DFT. CIS method was used to calculate the S1 excited states of the compound and afterwards the emission spectrum was computed. When the solvent effect was taken into account, the computed results show encouraging agreement with known experimental data. The results of analyzing the relationship between the energies and absorption spectra indicate that the ability to transporting electrons is strengthened compared with 8-hydroxyquinoline and that absorption and emission spectra are red-shifted. The intramoleeular reor- ganization energy of tris（2,7′-（ethylene）-bis-8-hydroxyquinoline）-aluminum implies its electron transporting property is worse than tris（8-hydroxyquinoline）-aluminum. The predicted maximum emission wavelength is red-shifted compared with tris（8-hydroxyquinoline）-aluminum.
