Density function theory study on structures and electronic properties of 2Meq₂AlOPh and its derivatives

Structures and electronic properties of 2Meq₂AlOC₆H₄R (R=CN, Cl, H, OMe, NMe₂) have been studied in the scheme of density function theory with the B3LYP and the 6-31G (d) basis set. The substitutions of the electron-withdrawing groups (CN, Cl) increase the band gap while the substitutions of the electron-donating groups (OMe, NMe₂) decrease the gap. The substitutions of electron-withdrawing groups enhance the electron injection ability. In addition, the vertical ionization energies (IE_V), the vertical electronic affinities (EA_V) and reorganization energies of 2Meq₂AlOPh and its derivatives are calculated in the work. All complexes are better electron transport materials. (paper)