简介：Thesecond-ordernonlinearoptical(NLO)propertiesofaseriesofbenzothiazolederivativeswerestudiedbyuseoftheZINDO-SOSmethod.Thesechromophoresareformedbyadonor-π-bridge-acceptorsystem,basedonanitrogroupconnectedwithbenzothiazoleastheacceptorandahydroxyl-functionalaminogroupasthedonor.Forthepurposeofcomparison,wealsodesignedmoleculesinwhichnitrobenzeneisanacceptor,Thecalculationresultsindicatethatbenzothiazolederivativesexhibitlargersecond-odrderpolarizabilitiesthannitrobenzenederivatives.InordertoclarifytheoriginoftheNLOresponseofthesechromophores,theirelectronpropertieswereinvestigatedaswell.Thebenzothiazolederivativesaregoodcandidatesforapplicationinelectro-opticaldeviceduetotheirhighopticalnonlinearities,goodthermalandphotonicstability.

简介：ＳＹＮＴＨＥＳＩＳ，　ＳＵＲＦＡＣＥ　ＰＯＴＥＮＴＩＡＬ　ＡＮＤ　ＮＯＮＬＩＮＥＡＲ　ＯＰＴＩＣＡＬ　ＰＲＯＰＥＲＴＩＥＳ　ＯＦ　ＮＥＷ　ＡＭＰＨＩＰＨＩＬＩＣ　ＰＯＲＰＨＹＲＩＮＳＳＹＮＴＨＥＳＩＳ，ＳＵＲＦＡＣＥＰＯＴＥＮＴＩＡＬＡＮＤＮＯＮＬＩ...

简介：Inthisletter,Fe2O3UFP（UltrafineParticles）hydrosolandorganosolwithhighthirdorderopticalnonlinearsusceptibility（3）havebeenreportedforthefirsttime.ThesurfacialmodificationofFe2O3UFPwithdodecylbenzenesulfonateions（DBS）canenhancethenonlinearopticalresponsethroughinterfacialconfinementofelectronmotion.Theinvolvedmechanismisdiscussed.

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简介：Time-dependentdensity-functionaltheory(TDDFT)hasbeenappliedtocalculatetheelectronicstructureandsecond-ordernonlinearoptical(NLO)propertiesofsomeorganicmolecules.Thetwo-dimensional(2-D)chargetransfercharateristicsofcalculatedmoleculeswerestudiedandcomparedwithcorrespondingexperimentalresults.Allthetheoreticalresultsagreewellwiththemeasurement.For2-Dmoleculewithtwo-foldsymmetry,thedominantchargetransferisoff-diagonal,whileforthree-foldsymmetry2-Dmolecule,thedominantchargetransferisnotonlybetweenbranchesandcentralgroupbutalsoamongbranches.

简介：Bytheadditionalreactionofbinuclearcompounds(Me4N)2M2S4(TDT)2(M=Mo,W;H2TDT=H2CH3C6H3S2)withmononuclearcuprouscomplex,twonewM-Cu-SclustersMo2Cu2S4(TDT)2-(PPh3)2·CH3CH2OH(1)andW2Cu2S4(TDT)2(PPh3)2·0.5CH3CH2OH-0.5H2O(2)havebeenpreparedandcharacterizedbyIR,UV-Vis,31PNMRspectroscopy,cyclicvoltammetryandsinglecrystalX-raystructureanalysis.BothcompoundscrystallizeinspacegroupP21/nwithlatticeparametersa=1.0956(3),b=2.2072(3),c=2.4340(3)nm,β=100.36(2)°,V=5.790(3)nm3andZ=4for1anda=1.0965(9),b=2.2135(3),c=2.4317(4)nm,β=99.63(8)°,V=5.819(8)nm3andZ=4for2.Bothmolecularstructurescontainacubane-likeclustercore[M2Cu2S4](M=Mo,W)andtheirskeletonsarealmostthesameexceptforMatoms.Thesyntheses,structuresandspectrumcharacterizationsofthesetwoclustersarediscussed.Thethird-ordernonlinearoptical(NLO)propertyofthetwoclusterswasstudiedbythetechniqueofforwarddegeneratefour