tailieunhanh - Electronic and optical properties of facial tris(8-hydroxyquinoline) aluminum derivatives

In this study, we substitute facial Alq3 with (-Mg) in positions 7 and 5 as electron donating group (EDG) and (-Cl), (-P) and (-S) in position 7 as electron withdrawing groups (EWD). The ground and the first excited states geometries of facial Alq3 and their derivatives are optimized using B3lyp/6-31G (d) methods. |