Abstract
Equilibrium geometry configurations of the mono-fluorinated derivatives of the meridianal isomer of tris(8-hydroxyquinolinato)aluminum (mer-Alq3) are calculated at the B3LYP/6-31G* level. The lowest singlet excited states (S (1)) have been optimized by the singles configuration interaction (CIS/6-31G*) approach. The absorption and emission spectra were evaluated at the TD-PBE0/6-31G* level. A significant blue shift was predicted for tris(4-fluoro-8-hydroxyquinolinato)aluminum derivative (4FAlq3) while a significant red shift was observed for tris(5-fluoro-8-hydroxyquinolinato)aluminum (5FAlq3). Energy decomposition analysis has been performed at the B3LYP/DZP level. On the basis of energy decomposition analysis, we have explained the distribution pattern for frontier molecular orbitals. We have found that no contribution of improvement for intrinsic charge mobility for the mono-fluorine substituted mer-Alq3.