Theoretical investigation of organic electroluminescence materials

• Main Authors: Wen-Hao Chen, 陳文豪
• Other Authors: Bo-Cheng Wang
• Format: Others
• Language: zh-TW
• Published: 2004
• Online Access: http://ndltd.ncl.edu.tw/handle/18421526414256776330

碩士 === 淡江大學 === 化學學系 === 92 === In the past few years organic electroluminescence materials play important roles in OLED (Organic Light Emission Diode). Therefore, this is an important assignment that predicts absportion wavelengths and emission wavelengths of organic electroluminescence materials to find and develop better materials. This thesis uses theoretical and computational methods (ZINDO/AM1、ZINDO/DFT、TDDFT/DFT) to predict absportion wavelengths of DCM, its derivatives，a series of Coumarin and 2,4,6-triphenyl-pyridine, its derivatives and uses theoretical and computational methods [ZINDO/MOPAC(AM1)] to predict emission wavelengths of them. These computational values will compare with the experimental result to find relationship and to confer a tendency , inaccuracy. the red shift is in the order RED>DCJ＞DAD>DCM. HOMO and LUMO of molecular orbital are used to explain a tendency and inaccuracy. In the future we will use this way to find a better theoretical and computational method, which predict absportion wavelengths, and emission wavelengths of unknown compounds. This calculation results may be used for molecular design for developing the new electronic materials.