DFT study of the structure and property of small organic hole-transporting molecules

摘要

In this article, all calculations are performed at B3LYP/6-31G* level. For each one of the molecule, including triphenylamine (TPA), N,N'-diphenyl-N,N'-bis(3-methyllphenyl)-(1,1′-biphenyl)-4, 4′-diamine (TPD), biphenyl (Bp), and their derivatives (TPAs, TPDs, Bps, respectively), the geometry is optimized for both neutral and radical-cation states. Their reorganization energy is then compared. It seems that it is the monomer, TPAs, and not the central biphenyl moiety that determines the properties of TPDs. However, this is contradictory of some previous results.