Theoretical Study of Bowl-Shaped Molecules and Phosphorescent Host Materials

• Main Authors: Yen-Wei Lee, 李彥葳
• Other Authors: Ming-Yu Kuo
• Format: Others
• Language: zh-TW
• Published: 2013
• Online Access: http://ndltd.ncl.edu.tw/handle/87311258863258533641

碩士 === 國立暨南國際大學 === 應用化學系 === 101 === In this investigation, we will introduce and analysis compounds which have been synthesized or non-synthesized by theoretical study. The research have two parts, the first part used theoretical calculation to select the blue phosphorescent host materials of organic light-emitting diodes (OLED). After choosing (4-tolyl)tetraphenylphthalimide (TPPI), tris(4-carbazoyl-9-ylphenyl)amine (TCTA), and 1,2,3,4,5-pentaphenylpyrrole (PPP) as cores, we obtained the influences of HOMO, LUMO, and triplet excited energy by changing positions and numbers of the functional groups. Then we discuss the molecular structure, photoluminescence wavelength, and energy gap of compounds. Finally, we pick the most suitable molecule (TPPI-BPB) for preparing blue phosphorescent host materials. . The second part is investigating the physical properties and transition states of corannulene, Acenaphtho-[3,2,1,8-fghij]dicyclopenta-[pqr,tuv]picene (ADP), Acenaphth- [3,2,1,8-fghij]-as-indaceno-[3,2,1,8,7,6-pqrstuv]picene (AIP), Bowl-aa, Bowl-ba and Bowl-bb which was synthesized by Prof. Y. T. Wu. According the results, the bond distance of bowl shaped molecules are different from the parent of fullerene because of the degree of bending. We found two transition state through the progress of calculation. The shape of corannulene and ADP are planar, AIP, Bowl-aa, Bowl-ba and Bowl-bb are S-shaped. The results are also agreed with the experiments which were measured by Prof. Y. T. Wu.