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• W2013257025 abstract "The energy band structures of two promising organic light-emitting compounds, Al(Saph-q) [(salicylidene-o-aminophenolato) (8-quinolinoato) aluminum] and Al(azb-q) [(o,o′-dihydroxyazobenzene) (8-quinolinoato)aluminum], were investigated using the approaches of density functional theory (DFT) at the B3LYP/ 6-31G*//3-21G* level, and the projected density of states (PDOS). The predicted maximum absorption wavelengths, 392 nm for Al(Saph-q) and 496 nm for Al(azb-q), were in good agreement with the experimentally determined, 420 nm and 504 nm. The different bridge atoms make considerable varieties of the frontier orbitals. The results were reasonably expounded via a detailed analysis of the electronic structure. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004" @default.
• W2013257025 created "2016-06-24" @default.
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• W2013257025 date "2004-01-01" @default.
• W2013257025 modified "2023-09-24" @default.
• W2013257025 title "DFT study of bridge atom dependence of absorption and emitting wavelength of tridentate ligand chelates of aluminum" @default.
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• W2013257025 doi "https://doi.org/10.1002/qua.20009" @default.
• W2013257025 hasPublicationYear "2004" @default.
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