Application of computational chemistry to the solid state structure of charge generation materials.

Computational chemistry is playing an increasingly important role in the study of molecular materials in general and Charge Generation Materials in particular. In this paper the basic theory behind lattice energy calculations is described along with the application of such procedures to crystal structure refinement in the case of oxotitanium phthalocyanines. The application of various computational tools to aid in structure solution from high resolution X-ray powder diffraction data is demonstrated for the X-form of metal free phthalocyanine. The potential for ab-initio prediction of crystal structures and potential polymorphs prior to synthesis and development is highlighted.