取代基对3(5)-(9-蒽基)吡唑光学性质的影响.pdf

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1、物理化学学报(WuliHuaxueXuebao)MarchActaPhys．一Chim．Sin．2011，27(3)，589-594[Article]Ⅵ，、v、v．whxb．pku．edu．cn取代基对3(5)-(9一蒽基)吡唑光学性质的影响王昆鹏王长生’(辽宁师范大学化学化工学院，辽宁大连116029)摘要：使用密度泛函理论(DFT)B3LYP／6-31G(d)方法优化得到了3(5)-(9-蒽基)吡唑及其衍生物的基态()分子结构，使用单激发组态相互作用(ClS)／6—31G(d)方法优化得到这些分子的第一单重激发态(S，)的几何结构，并使用含时密度泛函理论(

2、TD—DFT)B3LYP／6—311++G(d，p)方法计算了它们的吸收和发射光谱．计算结果表明，与3(5)-(9-葸基)吡唑相比，无论取代基是吸电子基团还是供电子基团，衍生物的吸收和发射峰均发生红移，并且当取代基一R=一BH，-CCI。，-CHO。一NH时衍生物有较长的吸收波长和发射波长．关键词：吸收光谱：荧光发射光谱：3(5)一(9-葸基)吡唑：激发态中图分类号：O641EfectofSubstituentsontheOpticalPropertiesof3(5)一(9-Anthry1)PyrazoleWANGKun—PengWANGChang·Sheng

3、(SchoolofChemistryandChemicalEngineering,LiaoningNormalUniversity,Dalian116029,LiaoningProvince,PR．China)Abstract：Thegroundstate(So)structuresof3(5)-(9-anthryI)pyrazoleanditsderivativeswereobtainedusingthedensityfunctionaltheory(DFT)B3LYP／6—31G(d)method．Thefirstsingletexcitedstate(S

4、1)structureswereoptimizedusingthesinglet-excitationconfigurationinteraction(ClS)／6．31G(o3method．Theabsorptionandemissionspectrawerethenevaluatedusingthetime．dependentdensityfunctionaltheory(TD-DFT)B3LYPmethodwiththe6-311++G(d，P)basisset．OurcalculationresultsreveaIthatforallthederiva

5、tives(electron-withdrawinggroupsorelectron-donatinggroups)thecalculatedabsorptionandfluorescenceemissionwavelengthvaluesalIshowredshiftscomparedwiththeparenl3f5)．(9-anthry1)pyrazole．Wealsofindthatcomparedwiththeparent3(5)-(9-anthry1)pyrazole，thederivativeswith—R=一BH2，一CCI3，一CHo，一NH2

6、aregoodcandidatesforlongerabsorptionwavelengthmatedaisandforlongerfluorescenceemissionwavelengthmaterials．KeyWords：Absorptionspectrum；Fluorescenceemissionspectrum；3(5)一(9-Anthry1)pyrazole；Excitedstate1lntroductionoftheirapplicationsinful1．colordisplayandotherrelatedat-Thedesignandsy

7、nthesisoforganicopticalmaterialshaveat-eas．1-19Mizukarnieta1．foundthatahelical3,3．di—tert-butyl—tractedintensiveattentionbecauseoftheirpotentialapplicationssalen-zinc(II)complex，[Zn2L：]，hasared—shiftedfluorescenceinorganiclight-emittingdiodes(OLEDs)．Mucheforthasbeenascomparedtothato

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