0000000000682274

AUTHOR

Christopher J. Gilmore

showing 3 related works from this author

Comparison of electron diffraction data from non-linear optically active organic DMABC crystals obtained at 100 and 300 kV

2000

During the recent past, we have synthesized a new class of molecules with intramolecular two-dimensional charge transfer upon excitation. The present report presents such a molecule, 2,6-bis(4-dimethylamino-benzylidene)-cyclohexanone (DMABC), with an unusually high value of the second-order non-linear optical (NLO) coefficients. In order to optimize the macroscopic NLO properties of the compounds, it is necessary to relate their first hyperpolarizability tensors at a molecular level to those at a crystal bulk level. This requires a complete structure determination and refinement. However, the growth of sufficiently large single crystals, which are needed for structural analysis and refineme…

Chemistrybusiness.industryDirect methodResolution (electron density)Ab initioHyperpolarizabilityAtomic and Molecular Physics and OpticsElectronic Optical and Magnetic MaterialsComputational physicsCrystalOpticsElectron diffractionDirect methodsTensorbusinessInstrumentationUltramicroscopy
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The use of maximum entropy statistics combined with simulation methods to determine the structure of 4-dimethylamino-3-cyanobiphenyl

1997

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.

PhysicsSeries (mathematics)Principle of maximum entropyAb initioStructure (category theory)Physics::OpticsThermodynamicsCrystal structureAtomic and Molecular Physics and OpticsElectronic Optical and Magnetic MaterialsCrystalCrystallographyElectron diffractionTensorInstrumentationUltramicroscopy
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Structure determination to calculate nonlinear optical coefficients in a class of organic material

1999

A class of molecules with intramolecular two-dimensional charge transfer upon excitation has been synthesized. It is expected that these materials should be prospective candidates for nonlinear optical (NLO) applications such as second harmonic (SHG) generation. In order to optimize the macroscopic NLO properties of the compounds, it is necessary to relate their first hyperpolarizability tensors at a molecular level to those at a crystal bulk level. This requires a complete structure determination and refinement. However, the growth of sufficiently large single crystals, which are needed for structural analysis and refinement by x-ray methods, is a time-consuming and sometimes impossible ta…

CrystalMaterials scienceOpticsElectron diffractionbusiness.industryAb initioHyperpolarizabilityNonlinear opticsTensorCrystal structurebusinessMolecular physicsExcitationPhysical Review B
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