X-RAY PHOTOELECTRON SPECTROSCOPIC STUDIES ON ORGANIC PHOTOCONDUCTORS - EVALUATION OF ATOMIC CHARGES ON CHLORODIANE BLUE AND P-(DIETHYLAMINO)BENZALDEHYDE DIPHENYLHYDRAZONE

Atomic charges are evaluated for molecules used in organic photoconduc tor applications, the carrier-generation molecule chlorodiane blue (CD B) and the hole-transport molecule p-(diethylamino)benzaldehyde diphen ylhydrazone (DEH). Atomic charges are evaluated from experimental X-ra y photoelectron spectroscopic data via a fit to an electrostatic poten tial model and compared to ab initio population analyses using Mullike n, natural orbital, and CHELPG methods and semiempirical CNDO. The obs erved chemical shifts in the experimental core level binding energies are correlated to the computed atomic charges.