STRUCTURE DETERMINATION BY ELECTRON CRYSTALLOGRAPHY USING BOTH MAXIMUM ENTROPY AND SIMULATION APPROACHES. I. G. Voigt-Martin, lnstitut fir Physikalische Chemie der Universitat Mainz,Germany

Electron crystallography is gaining importance for the investigation of polymers and their monomeric analogs due to the small dimensions of their crystals and the limited number of reflections.Our aim is to give chemists essential information at a molecular level to aid the directed synthesis of suitable molecules for ferroelectric and non-linear optical applications. Using the information from electron diffraction patterns, both simulation and ab initio maximum enropy approaches were used to obtain detailed information about magnitude and direction of dipoles and hyperpolarisability components of three newly synthesised organic materials.