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Geometries of ground states of mer-tris(8-hydroxyquinoli- nato)metal (Mq3, M=Al3 + , Ga3 + , In3 + , Tl3 + ) are optimized by B3LYP/6-31G(d) methods. The bonding interactions between the metal fragment Mq2 and each single ligand q have been analyzed with the energy decomposition scheme. The calculated results suggest that the HOMO and LUMO distribution fashion can be simply traced back to the lowest...
Geometries of ground (S 0 ) states of mer-tris(8-hydroxyquinolinato)metal (Mq3, M=Al 3+ , Ga 3+ , In 3+ , Tl 3+ ) are optimized by B3LYP/6-31G(d) methods. In order to investigate the distribution for unequal individual ligands in mer-Mq3 as key materials for OLED, the bonding interactions either between the metal fragment Mq2 and a single ligand q have been...
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