AB-INITIO COMPUTATIONAL STUDIES ON THE STRUCTURES AND ENERGETICS OF HOLE TRANSPORT MOLECULES - TRIPHENYLAMINE

Triphenylamine neutral and hole (radical cation) molecules are optimiz ed by ab initio Hartree-Fock calculations at the 3-21G basis set. Mode st changes in geometry are computed upon oxidation. The unpaired elect ron is 59% localized on the amine nitrogen atom. The energy barrier fo r the hopping process involving the electron transfer between a neutra l and ionized (hole) triphenylamine is 0.15 eV. The vibrational mode t hat is primarily associated with the change in geometry upon hole form ation is the C-N stretching mode.