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 (IEV), the vertical electronic affinities (EAV) and reorganization energies of 2Meq2AlOPh and its derivatives are calculated in the work. All complexes are better electron transport materials.