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 photoconductor applications, the carrier-generation molecule chlorodiane blue (CDB) and the hole-transport molecule p-(diethylamino)benzaldehyde diphenylhydrazone (DEH). Atomic charges are evaluated from experimental X-ray photoelectron spectroscopic data via a fit to an electrostatic potential model and compared to ab initio population analyses using Mulliken, natural orbital, and CHELPG methods and semiempirical CNDO. The observed chemical shifts in the experimental core level binding energies are correlated to the computed atomic charges. © 1993, American Chemical Society. All rights reserved.