Analysis of Molecular Properties of Hole Transport Molecules Using Molecular Orbital Theory

Abstract

Polarizabilities and dipole moments of the existing hole transport molecules with different mobility were measured. The zero-field mobility determined by TOF technique correlated with dipole moments and polarizabilities. These results suggested that smaller dipole moment and larger polarizability of hole transport molecules are preferable properties for hole transport. Polarizabilities and dipole moments of the existing hole transport molecules were also calculated using semiempirical molecular orbital theory based on modified neglect of diatomic overlap (MNDO). The calculated polarizabilities and dipole moments strongly correlated with observed values. The fact implies that the calculated polarizability and the calculated dipole moment are good indices to develop new high mobility hole transport molecules. Semiempirical molecular orbital calculations were also applied to design new high mobility hole transport molecules.