6533b85bfe1ef96bd12bbe37

RESEARCH PRODUCT

Indanedione based binary chromophore supramolecular systems as a NLO active polymer composites

Valdis KokarsMārtiņš RutkisAndrejs TokmakovsValdis KamparsJana KreicbergaEdgars Jecs

subject

chemistry.chemical_classificationMolecular modelStereochemistryOrganic ChemistryBinding energySupramolecular chemistryPolymerChromophorePhotochemistryAtomic and Molecular Physics and OpticsElectronic Optical and Magnetic MaterialsSupramolecular assemblyInorganic Chemistrychemistry.chemical_compoundDipolechemistryPyridiniumElectrical and Electronic EngineeringPhysical and Theoretical ChemistrySpectroscopy

description

Novel route to obtain EO material is proposed by supramolecular assembly of neutral-ground-state (NGS) and zwitterionic (ZWI) NLO chromophores in binary chromophore organic glass (BCOG) host–guest system. On a basis of our Langeven Dynamics (LD) molecular modeling combined with quantum chemical calculations, we have shown that anticipated enhancement NLO efficiency of BCOG material is possible via electrostatic supramolecular assembly of NGS with ZWI chromophore in antiparallel manner. Binding energy of such complex could be more dependent on molecular compatibility of components and local (atomic) charge distribution, then overall molecular dipole moments. According to our LD simulations these supramolecular bind structures of NGS and ZWI chromophores can sustain thermally assisted electrical field poling. For the one of experimentally investigated systems, build from dimethylaminobenzylidene 1,3-indanedione containing host and zwitterionic indanedione-1,3 pyridinium betaine as a guest, almost twofold enhancement of NLO efficiency was observed.

yearjournalcountryeditionlanguage
2010-06-01Optical Materials
https://doi.org/10.1016/j.optmat.2010.01.006