Diphenyl 5 dimethylaminophenyl pyrazoline was successful to use as a hole transport layer in a EL device which was composed with the following configuration: ITO/DPDMP (40?nm) /PTT (40?nm) /Alq(40?nm) /Al. A green lig...Diphenyl 5 dimethylaminophenyl pyrazoline was successful to use as a hole transport layer in a EL device which was composed with the following configuration: ITO/DPDMP (40?nm) /PTT (40?nm) /Alq(40?nm) /Al. A green light with high purity from the terbium complex in the device has been observed.展开更多
The molecular structures of ground state and first single excited state for pyrazoline derivatives are optimized with DFT B3LYP method and ab initio “configuration interaction with single excitations”（CIS） method,...The molecular structures of ground state and first single excited state for pyrazoline derivatives are optimized with DFT B3LYP method and ab initio “configuration interaction with single excitations”（CIS） method, respectively. The frontier molecular orbital characteristics have been analyzed systematically, and the electronic transition mechanism has been discussed. Electronic spectra are calculated by using TD-DFT method. These results are consistent with those from the experiment.展开更多
The band gap( E g) and HOMO level of pyrazoline derivative were obtained by UV Vis absorption spectra and electrochemical cyclic voltammetry methods. The effect of the molecular structure of pyrazoline on the energy b...The band gap( E g) and HOMO level of pyrazoline derivative were obtained by UV Vis absorption spectra and electrochemical cyclic voltammetry methods. The effect of the molecular structure of pyrazoline on the energy band structure was investigated. It was indicated that the HOMO level changed from -5.56 eV to -5.10 eV while the LUMO level changed from -2 68 eV to -2.36 eV with different substituents in pyrazoline derivatives. The results obtained showed that the energy band structure of pyrazoline derivatives could be adjusted through changing the molecular structure. [WT5HZ]展开更多
文摘Diphenyl 5 dimethylaminophenyl pyrazoline was successful to use as a hole transport layer in a EL device which was composed with the following configuration: ITO/DPDMP (40?nm) /PTT (40?nm) /Alq(40?nm) /Al. A green light with high purity from the terbium complex in the device has been observed.
基金Supported by Anhui university scientific finance fund for distinguished young scholar (2004jq181)
文摘The molecular structures of ground state and first single excited state for pyrazoline derivatives are optimized with DFT B3LYP method and ab initio “configuration interaction with single excitations”（CIS） method, respectively. The frontier molecular orbital characteristics have been analyzed systematically, and the electronic transition mechanism has been discussed. Electronic spectra are calculated by using TD-DFT method. These results are consistent with those from the experiment.
文摘The band gap( E g) and HOMO level of pyrazoline derivative were obtained by UV Vis absorption spectra and electrochemical cyclic voltammetry methods. The effect of the molecular structure of pyrazoline on the energy band structure was investigated. It was indicated that the HOMO level changed from -5.56 eV to -5.10 eV while the LUMO level changed from -2 68 eV to -2.36 eV with different substituents in pyrazoline derivatives. The results obtained showed that the energy band structure of pyrazoline derivatives could be adjusted through changing the molecular structure. [WT5HZ]
