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Theoretical Studies on the Electronic Structure and Optical Properties of Some Tris(5-(Aryl Donor/Acceptor)-8-Quinolinolate) Al(III) Complexes

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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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Keywords: DFT; GAP ENERGY; OLED; OPTICAL PROPERTIES; REORGANIZATION ENERGY

Document Type: Research Article

Publication date: June 1, 2013

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  • Advanced Chemistry Letters is an international multidisciplinary peer-reviewed journal covering all fundamental and applied research areas of chemical sciences including organic chemistry, inorganic chemistry, synthetic chemistry, medicinal chemistry, analytical chemistry, organometallic chemistry, nuclear chemistry, electrochemistry, atmospheric chemistry, environmental chemistry, materials chemistry, materials science, supramolecular chemistry, physical chemistry, polymer chemistry, bioinorganic chemistry, physical organic chemistry, surface chemistry, biochemistry, molecular biology, chemical biology, food chemistry, natural product chemistry, neurochemistry, pharmacology, photochemistry, photobiology, toxicology, nanoscience, nanotechnology, agrochemistry, green chemistry, marine chemistry, geochemistry, petrochemistry, radiochemistry, astrochemistry, molecular physics, chemical engineering, quantum chemistry, and theoretical and computational chemistry.
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