The Molecular Structure Design Of Organic Luminescent Materials

8-hydroxy quinoline aluminum is one of the most extensively studied on the light-emitting materials. In this dissertation we design six types of Mer-Alqs by put the push-pull electron-withdrawing groups into the Mer-Alq3with the method of theory. And did theoretical study on the above six Mer-Alq3, such as the round state electronic structure, absorption and emission spectra, reorganization energy and Luminescent Properties. The main results were as follows.1. We studied on the ground state structure and dipole moment of the Mer-Alq3derivatives using the method of DFT//B3LYP/6-31G*. And we found that it was great influence on the Mer-Alq3Al-O bond length by changing the substituent in the C4position with that in the C6position unchanged; as the substituent in the C4position unchanged, the substituent in the C6position did great influence on the dipole moment.2. We studied on the excited state geometry optimization, energy gap of Mer-Alq3derivatives by the method of CIS//B3LYP/6-31G*and TD//B3LYP/6-31G*on the basis of the ground state research.3. According to the formula, we calculated the reorganization energy of these six derivatives. It showed that the reorganization energy of the1.2.3and6derivatives were reduced comparing with the Mer-Alq3. So we infered that1.2.3,6derivatives were likely to the candidates for the Blue-ray material.