Robert J. Waltman, Joachim Bargon
Journal of Electroanalytical Chemistry
Triphenylamine neutral and hole (radical cation) molecules are optimized by ab initio Hartree-Fock calculations at the 3-21G basis set. Modest changes in geometry are computed upon oxidation. The unpaired electron is 59% localized on the amine nitrogen atom. The energy barrier for the hopping process involving the electron transfer between a neutral and ionized (hole) triphenylamine is 0.15 eV. The vibrational mode that is primarily associated with the change in geometry upon hole formation is the C-N stretching mode.
Robert J. Waltman, Joachim Bargon
Journal of Electroanalytical Chemistry
Robert J. Waltman, Joachim Bargon, et al.
Journal of Physical Chemistry
Marco-A. De Paoli, Robert J. Waltman, et al.
Journal of the Chemical Society - Series Chemical Communications
Geoffrey J. Germann, Sidney R. Cohen, et al.
Journal of Applied Physics