Theoretical Studies on the Electronic Structure and Optical Properties of Some Tris(5-(Aryl Donor/Acceptor)-8-Quinolinolate) Al(III) Complexes
The molecular structures of the ground state (S 0) and the first singlet excited state (S 1) of tris(5-(aryl donor/acceptor)-8-quinolinolate) Al(III) complexes, in which the aryl electron donating/electron withdrawing groups are substituted in the C5-position of the quinolinolate ligand have been optimized at B3LYP/6-31G(D) and CIS/6-31G(D) method respectively. The frontier molecular orbitals characteristics of these complexes have been analyzed systematically to understand the electronic transitions. From these results it is observed that the highest occupied molecular orbital (HOMO) is localized on the phenoxide side of A-ligand while lowest unoccupied molecular orbital (LUMO) is on the pyridyl side of B-ligand for S 0 states irrespective of the aryl electron donating/electron withdrawing groups at C5-position of the quinolinolate ligand. The absorption and emission wavelengths have been evaluated at the TD-PBE0 level using the B3LYP/6-31G(D) and CIS/6-31G(D) optimized geometries respectively and are comparable with the experiment. The reorganization energies have been calculated at B3LYP/6-31G(D) level and the results shows that the charge mobilities of these complexes are higher than the mer-Alq3.
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Document Type: Research Article
Publication date: June 1, 2013
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