学科分类
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402 个结果
  • 简介:应用量子化学从头计算和密度泛函理论(DFT)对HO2+C2H2反应体系的反应机理进行了研究.在B3LYP/6-311G**和CCSD(T)/6-311G**水平上计算了HO2+C2H2反应的二重态反应势能面.计算结果表明,主要反应方式为自由基HO2的H原子和C2H2分子中的C原子结合,经过一系列异构化,最后分解得到主要产物P1(CH2O+HCO).此反应是放热反应,化学反应热为-321.99kJ.mol-1.次要产物为P2(CO2+CH3),也是放热反应.

  • 标签: 密度泛函理论 HO2+C2H2 势能面 反应机理
  • 简介:在有ArSSAr的THF的SmI2的反应生产了二binuclear钐thiolate建筑群[(THF)3I2-Sm(-SAr)]2[Ar=Ph(1),4-Me2NC6H4(2)]在高收益。2的结构被单个水晶X光检查晶体学描绘。2的水晶与空格组和a=0.95705(13)一起属于三斜晶系的系统nm,b=1.22287(14)nm,c=1.26450(14)nm,=64.194(11)??匭吗??v??

  • 标签: 硫醇盐 合成方法 晶体结构 结构化学
  • 简介:有N-(2-propionic酸)的新奇金轧(III)建筑群-salicyloylhydrazone(C10H10N2O4,H3L)并且1,10-phenanthroline(C12H8N2,phen)被准备并且描绘。水晶结构[Gd(H2L)(HL)-(H2O)3]2潲楰湯捩???慳楬祣潬汹?票牤穡湯??ㄠ??桰湥湡桴潲楬敮???????楢慯瑣癩瑩?

  • 标签: 邻二氮杂菲 晶体结构 X射线衍射 三斜晶系
  • 简介:Ru(bpy)_(3~(2+))electrochemiluminescence(ECL)wasappliedtodeterminationofrutin.ECLintensityofRu(bpy)_(3~(2+))couldbeenhancedinthepresenceofrutininbasicsolutiononplatinumelectrode.AtpH9.9,lightemissionintensitywasfoundtobelinearwithrutinintherangeof1-50mmol/L.

  • 标签: 联吡啶钌 电致化学发光 芸香苷 铂电极
  • 简介:运用水热法合成了1个新的配合物[Ni(Phtpy)2](CH3COO)2(化合物1),(Phtpy=4′-苯基-2,2′∶6′,2″-三联吡啶),并通过X-射线单晶衍射方法确定了该化合物的晶体结构.结构分析表明化合物1属于三斜晶系,P-1空间群,晶胞参数a=0.90560(8)nm,b=1.10307(9)nm,c=2.02014(15)nm,α=94.3830(10)°,β=100.9830(10)°,γ=106.3120(10)°,V=1.8831(3)nm3,Z=2,R1=0.0872,wR2=0.1831.配合物中存在3种氢键和多种π-π相互作用,使其成为一个3D配合物.

  • 标签: Ni(Ⅱ)配合物 4′-苯基-2 2′∶6′ 2″-三联吡啶 晶体结构
  • 简介:Halfsandwichirondicarbonylcomplex[η5-C5H3(t-Bu)2]Fe(CO)2Cl(1)reactswith1,2-dilithiumdiselenocarboraneLi2Se2C2B10H10(2)togiveabinuclearironcarboranecomplex[η5-C5H3(t-Bu)2]2Fe2(CO)3*Se2C2B10H10(3).TheX-raydiffractionanalysisofcomplex3revealsthatoneoftheironatomsischiral.

  • 标签: Carborane Halfsandwich IRON complex Chirality Molecular
  • 简介:TostudytheintramolecularDiels-Aldercycloadditonof2H-chromen-2-oneasadiene,aseriesofchiralN-allyl-N-benzylamidesthatcontaina2H-chromen-2-onemoietyweredesignedforthesynthesisofbenzo[f]isoindol-l-onesviaanintramolecularDiels-Alderandasubsequentretro-Diels-AldercycloadditionwiththeexpulsionofCO2.Boththeyield(80%-89%)andabsolutestereocontrolofthetandemreactionwerehighwhenanelectron-withdrawinggroupwasattachedtothedienophile.Thedoublebondinthestyrenesubstructureremainedintheproductscouldbefurtherderivatizedbydihydroxylation.

  • 标签: 环加成反应 串联反应 二烯烃 CO2 分子内 吸电子基团
  • 简介:Three-dimensional(3D)flowerlikehierarchicalZn2GeO4andMn2+-dopedZn2GeO4microstructureshavebeenpreparedbyafacilehydrothermalapproach.X-Raydiffraction(XRD),fieldemissionscanningelectronmicro-scopy(FESEM),transmissionelectronmicroscopy(TEM)andphotoluminescence(PL)spectrometrywereemployedtocharacterizethesamples.SuchflowerlikehierarchicalZn2GeO4microstructureswithanaveragediameterof3―4μmwerefoundtobeconstructedbyabundantsinglecrystallinenanorodsofabout90nmindiameter.TheluminescentpropertiesofZn2GeO4:xMnphosphorswithdifferentcontentsofMn2+asanactivatorwereinvestigated.TheMn2+-dopedsamplesshowedgreenluminescencecorrespondingtothed-dtransitionofMn2+undertheirradiationofUVlight.Theredshift(from531nmto538nm)inλemwithincreasingMn2+contentwasobservedintheluminescentspectra,whichshouldbeattributedtoaweakcrystalfieldbecauseofthesubstitutionofZn2+byMn2+atadistortedtetrahedrallatticesite.

  • 标签: 锰掺杂 体系结构 场发射扫描电子显微镜 水热法 透射电子显微镜 X-射线衍射
  • 简介:为10-aryl-6,8-dimethyl-6,10-dihydro-5-oxa-6,8-diazaanthra的准备的一个环境地友好的过程[2,3-d][1,3]在热没有溶剂的条件下面的dioxole-7,9-diones面对是的氰尿酸氯化物,异构的催化剂被开发。

  • 标签: 三聚氯氰 二甲基 催化合成 芳基 二氢 二酮
  • 简介:AseriesofTiO2-XSiO2[Xdenotesthemolarfraction(%)ofsilicainthemixedoxides]withdifferentn(Ti)/n(Si)ratioswaspreparedwithammoniawaterasahydrolysiscatalyst.ThephotocatalystspreparedwerecharacterizedbyXRD,thermalanalysis,FTIR,UV-VisandSPS.ThecharacterizationresultsofFTIRandUV-VisspectrashowthatTiatomsweregraduallychangedfromoctahedralcoordinationtotetrahedralcoordinationwiththeadditionofsilica,whichisnotbeneficialforobtainingstrongBrnstedacidityandhigherphotocatalyticactivity.Thephotocatalyticactivityexperiments,whichwereconductedbyusingheptane(orSO2)asthemodelreactant,showedthatTiO2-SiO2containingasuitableamountofsilicacanexhibitmuchhigherphotocatalyticactivitythanpureTiO2.Theenhancedphotocatalyticactivitycanbeattributedtothreefollowingfactors:(1)smallercrystallinesize;(2)higherthermalstability;(3)thenewstrongBrnstedacidity.

  • 标签: TiO2-SiO2混合氧化物 二氧化钛 二氧化硅 光催化氧化 光催化活性 庚烷
  • 简介:CarbonylationofAllylChlorideCatalyzedbyPdCl(TPPTS)inTwo-phaseMediumCarbonylationofAllylChlorideCatalyzedbyPdCl(TPPTS)in...

  • 标签: TPPTS
  • 简介:ElectrolyticfixationofCO2wasinvestigatedbyelectrocarboxylationoforganichalides(RX),andfourestersⅠ,ⅡⅢ,Ⅳ)wereobtainedinmoderateyields.ElectrochemicalreductionesterificationsofRXinthepresenceofCO2werecarriedoutonnanocry'stallineTiO2-Ptelectrode.TheelectrochemicalbehaviorofRXinthepresenceofCO2wasinvestigatedbythetechniqueofcyclicvoltammetry,andtheprobablereactionmechanismw,asproposed.

  • 标签: 二氧化碳 电解羧化作用 二氧化钛负载铂电极 纳米晶体 电解固定 有机卤化物
  • 简介:Emissionquenchingof[Ru(bpy)2(4,4’-dcbpy)](PF6)2(1)bybenzenamine,4-[2-[5-[4-[4-dimethylamino]phenyl]-4,5-di-hydro-1-phenyl-1H-pyrazol-3-yl]-ethenyl]-N,N-dimetyl(2)or1,5-diphenyl-3-(2-phenothiazine)-2-pyrazoline(3)wasobserved.Measurementsoftheemissiondecayof1beforeandafteradditionof2or3bysinglephotoncountingtechniquecon-finnedtheobservations.Theemissionquenchingof1by2or3wassubmittedtoStern-Volmerequation.Itwascalculatedthatthequenchingrateconstants(kq)are5.5×109(mol/L)-1s-1for2and4.0×109(mol/L)-1s-1for3,respectively.Theseresultsindicatedacharacterofdynamicquenchingprocess.Thesinglet-stateof2or3wasalsoquenchedby1.ThequenchingbehaviorsdidnotconformtotheStern-Volmerequationandinvolvedbothstaticanddynamicquenchingprocesses.Theapparentquenchingrateconstant(kapp)wascalculatedtobe3×109(mol/L)-1fortheinteractionofexcited2with1,and1.2×109(mol/L)-1forthatofexcited3wit

  • 标签: RUTHENIUM COMPLEXES PYRAZOLINE compounds electrontransfer dynamic
  • 简介:采用量子化学方法研究了CH2ClO2与NO反应机理.计算结果表明,CH2ClO2+NO反应的主导产物为CH2ClO+NO2,CHClO+HNO2,CHClO+trans-HONO,CH2O+trans-ClONO和CH2O+cis-ClONO.其他产物由于需要跨越的能垒太高或者产物不稳定,对整个反应来讲可以忽略.

  • 标签: CH2ClO2 NO 大气反应 反应机理.
  • 简介:采用水热法合成了一种新的超分子化合物{[2-(4-chlorophenyl)benzimidazoleH]2^2+·[SbCl5]^2-}n.通过元素分析、红外光谱、荧光光谱及X射线单晶衍射对其结构和性质进行了测定.结构分析表明;该晶体属于单斜晶系,P21/c空间群,晶胞参数为:a=0.5830(9)nm,b=1.6125(3)nm,c=1.6163(3)nm,β=94.181(2)°,Z=2,化学式为C26H20Cl7N4Sb,Mr=758.36,V=1.5155(4)nm^3,Dc=1.662g·cm^-3,μ=1.551mm^-1,F(000)=748,R1=0.0891,wR2=0.2568.Sb^3+与其周围6个氯离子配位,构成一个6配位的畸变八面体构型,配阴离子与2-(4-氯苯基)苯并咪唑阳离子以静电引力、氢键及π-π堆积作用形成三维网状超分子化合物.荧光测试显示该化合物具有较好的光致发光性能.

  • 标签: 2-(4-氯苯基)苯并咪唑 三维超分子化合物 水热合成 晶体结构 光致发光
  • 简介:HighactiveandstablegoldcatalystssupportedoncrystallineFe2O3andCeO2/Fe2O3werepreparedviathedeposition-precipitationmethod.ThecatalystwithaAuloadof1.0%calcinedat180°CshowedaCOconversionof100%at-8.9°C,whileAu/CeO2/Fe2O3convertedCOcompletelyat-16.1°C.Evenhavingbeencalcinedat500°C,Au/Fe2O3stillexhibitedsignificantcatalyticactivity,achievingfullconversionofCOat61.6°C.ThecatalystwithalowAuloadof0.5%couldconvertCOcompletelyatroomtemperatureandkepttheactivityunchangedforatleast150h.N2adsorption-desorptionmeasurementsshowthatthecrystallinesupportspossessedahighspecificsurfaceareaofabout200m2/g.CharacterizationsofX-raydiffractionandtransmissionelectronmicroscopyindicatethatgoldspecieswerehighlydispersedasnanoorsub-nanoparticlesonthesupports.Evenafterthecatalystwascalcinedat500°C,theAuparticlesremainedinanano-sizeofabout6―10nm.X-rayphotoelectronspectrarevealthatthesupportedAuexistedinmetallicstateAu0.ThemodificationofAu/Fe2O3byCeO2provedtobebeneficialtotheinhibitionofcrystallizationofFe2O3andthestabilizationofgoldparticlesindispersedstate,consequentlypromotingcatalyticactivity.

  • 标签: 金催化剂 CO氧化 氧化铁 Au/Fe2O3 去甲肾上腺素 X射线光电子能谱
  • 简介:利用水热法首次合成了具有两种配位环境Cd原子的新型杂多蓝化合物[NH3(CH22NH3]5[Cd(H2O)][CdMo12^vO30(HPO4)6(H2PO4)2]·5H2O.通过元素分析、ICP、TG和X射线单晶衍射确定了其组成,使用IR和EPR进行了结构表征.通过N2吸附脱附测定了比表面积和孔径,为催化研究提供了基础数据.结果表明:该晶体为三斜晶系,P-1,空间群;晶胞参数a=1.2002(2)nm,b=1.4651(3)nm,c=2.1192(4)nm,V=3.5642(12)nm^3,p=83.01(3)°,Z=2,F(000)=2932,R1=0.0300,wR2=0.0716.

  • 标签: 杂多蓝 水热合成 晶体结构 中孔材料
  • 简介:Yb3+complexeswithtwonitrilotriaceticacidmoleculeswerepreparedandtheircompositionsweredeterminedasK3[Yb(nta)2(H2O)]*5H2OandNa3[Yb(nta)2]*6H2Obyelementalanalyses.Theirstructureswerecharacterizedbysingle-crystalX-raydiffractionanalyses.IncomplexK3[Yb(nta)2(H2O)]*5H2O,theYbN2O7partformsanine-coordinatemonocappedsquareantiprismaticstructure.IncomplexNa3[Yb(nta)2]*6H2O,theYbN2O6partformsaneight-coordinatesquareantiprismaticstructure.Itcanbeseenthattheoutercations(K+andNa+)greatlyaffectthecoordinationnumberandcoordinatestructurefromtheseresults.

  • 标签: 次氮基三乙酸 镱配合物 合成 晶体结构 X射线衍射