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1、CHINESEJ0URNAL0FCHEMICALPHYSICSV0LUME26．NUMBER4AUGUST27，2013ARTICLETheoreticalStudyOllOpticalPropertiesofOligofluorenesJianSong，Yu—fangLiuDepartmentofPhysics,HenanNormalUniversity,Xinxiang45300LChina(Dated：ReceivedonJune22，2013；AcceptedonJuly19，2013)Wepresenttheoretical
2、investigationsonstructure—propertycorrelationsinfluorenonefFLO1andbenzothiadiazole(BT)substitutedoligofluorenesfOFLs1derivedmainlyfromthechainmorphology,thermalvibrationandconjugatedextent．Boththeverticalabsorptionsandthevibrationally—resolvedabsorptionandfluorescencesp
3、ectrahavebeencalculatedbythecom—binationofabnitioandtime—dependentdensityfunctionaltheory．ByproperlytakingintoaccountoftheanharmonictorsionpotentialsintheOFLs，wehavereasonablyreproducedtheexperimentallyobservedspectroscopicfeatures．BothFLOandBTon—chainchemicaldefectsact
4、ingascharge—trappingsitesforsingletexcitations．a(chǎn)reresponsibleforlongwaveabsorptionandemissionspecies，andthusalterthebluelight—emittingpropertiesofOFLs．Astemperaturedecreases．theelectronicspectra1lineshapesofFLO—substitutedoligomersbecomemorestructured．ThelineshapesofBT—
5、substitutedoligomersarealwayssmoothandfeaturelessbecauseoflesslowcollectivemodesresonance．Amoregentleexcitedpoten—tialenergysurfaceofBT．mixedmoleculescanenhanceelectronicdelocalizationandachievebiggerredshifts．Keywords：Oligofluorene，Electronicspectroscopy，Time—dependent
6、densityfunctionaltheory，Vibrationally—resolvedI．INTR0DUCT10Nareneededforfullcolordisplays．PFsanditsderiva-tiveshavesomanygratityingproperty,however，thereCon，haveneverthelessbeenreportsontheappearanceofthe．jugatedpolymersalsoknownasconductingpolymers，haverecentlydrawncon
7、siderableattentionbroadandfeaturelessred—shiftcomponentinthe1umi—inbothacademicandindustrialresearches，becauseofnescencespectraofarangeofPFhomo—andcopolymersinthinfilml14-181．Thiscomponentusuallycorre—itspotentialapplicationinlight—emittingdiodes(LED)，field—efecttransis
8、tors，andphotovoltaiccells『1—5]．spondstothegreen，evenyellowcolorwiththeenergyMany7r—conjugatedpolymers，suchaspo
