- 作者: Ricardo Vivas-Reyes,* Francisco N??ez-Zarur and Ang?lica Padilla
- 作者服務機構: Grupo de Qu?mica Cu?ntica y Te?rica, Facultad de Ciencias Exactas y Naturales, Programa de Qu?mica, Universidad de Cartagena, Cartagena-Colombia
- 中文摘要: We have computed and compared the geometries, the electronic properties and reactivity sites of a set of Alq3-derivatives (5AP-Mq3, M=Al, Ga, In) with potential use in organic light emitting diodes (OLED), using electronic and chemical reactivity descriptors. All the geometries were optimized with the ab initio Hartree-Fock (HF) method and the 3-21G basis set and the different descriptors were calculated at a B3LYP/3-21G level of theory. The results show that the geometric structures were all distorted octahedral, where the geometrical parameters increase in the order 5AP-Alq3 < 5AP-Gaq3 < 5AP-Inq3. The frontier molecular orbitals HOMO and LUMO are split in energy and strongly localized in a specific region of the ligands. The reactivity analysis shows that the atoms that receive electrons are those associated with the lowest unoccupied molecular orbital, LUMO.
- 英文摘要: --
- 中文關鍵字: OLED; Electronic descriptors; Reactivity descriptors; HOMO; LUMO.
- 英文關鍵字: --