6533b852fe1ef96bd12aa301
RESEARCH PRODUCT
The use of maximum entropy statistics combined with simulation methods to determine the structure of 4-dimethylamino-3-cyanobiphenyl
Christopher J. GilmoreZ.x. ZhangI. G. Voigt-martinUte Kolbsubject
PhysicsSeries (mathematics)Principle of maximum entropyAb initioStructure (category theory)Physics::OpticsThermodynamicsCrystal structureAtomic and Molecular Physics and OpticsElectronic Optical and Magnetic MaterialsCrystalCrystallographyElectron diffractionTensorInstrumentationdescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1997-05-01 | Ultramicroscopy |