The use of maximum entropy statistics combined with simulation methods to determine the structure of 4-dimethylamino-3-cyanobiphenyl

Abstract 4-dimethylamino-3-cyanobiphenyl (4-DMA-3-CB) was characterised with respect to non-linear optical (NLO) properties in the gas phase and in the crystal. The crystal structure was solved from a series of electron diffraction patterns using both molecular modelling and ab initio maximum entropy techniques combined with log-likelihood evaluation. The agreement between the two methods is excellent and the structure evaluation permits an analysis of the major components of the hyperpolarisability tensor in the crystal framework.