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500 个结果
  • 简介:TwonewcoenzymeB12analogues,2’,5’-dideoxycytidylcobalamin(2a)and2’,5’-dide-oxyuridinylcobalamin(2b),andtwoothers,2’,5’-dideoxyadenosylcobalamin(2c),and5’-deoxy-thymidylcobalamin(2d)werepreparedbyanimprovedmethod.AllthefouranalogueswereinvestigatedbyUV-visand2D1HNMRspectroscopy.Thecomparisonsanddiscussionabouttheirspectroscopicpropertiesweredone.

  • 标签: COENZYME B12 analogues COBALAMIN 2’-deoxynucleoside UV-VIS
  • 简介:Asimplemethodisappliedtocalculatingtheisotopeshifts(ISs)on5S1/2→4D3/2,5/2transitionsof87,88Sr+.FirstwehavecalculatedtheISsoflowertransitionsonaseriesofalkali-likesystemssuchasB2+,Ca+andBa+,whichareinagreementwithotherworks.ThentheISson5S1/2→4D3/2,5/2transitionsof87,88Sr+,whichareusefultostudytheSr+opticalfrequencystandard,areevaluated.

  • 标签: 原子物理 同位素位移 5S1/2→4D3/2 5/2 精细结构
  • 简介:Treatmentof4-amino-3-(1-aryl-5-methyl-1,2,3-triazol-4-yl)-5-mercapto-1,2,4-triazoles/2-amino-5-(1-aryl-5-methyl-1,2,3-triazole-4-yl)-1,3,4-thiadiazoleswithbenzaldehyde,acetoneandω-bromoacetophenonewastestedandcompared.ThetitlecompoundsSchiffbases,amides,imidazolo[2,1-b]-1,3,4-thiadiazolesand7H-s-triazolo[3,4-b]-1,3,4-thiadiazineshavebeenconfirmedbyelementalanalyses,^1HNMR,IRandMSspectra.AllthecompoundshavealsobeenscreenedfortheirantibacterialactivitiesagainstB.subtilis,S.aureusandE.coli.

  • 标签: 合成 抗菌活性 4-氨基-3-(1-芳基-5-甲基-1 2 3-三唑-4-基)-1 3 4-噻重氮 衍生物
  • 简介:合成了氰根桥联配合物Co[Fe(CN)5NO].5H2O,使用元素分析、热重分析、红外光谱、XRD对配合物进行了表征。红外光谱显示金属离子通过氰根桥联即FeII-CN-NiII传递磁相互作用,是属于桥式氰根配体的CN伸缩振动,而粉末XRD衍射图表明此化合物为面心立方体结构(FCC),空间群为Fm3m(225),晶格常数a=10.2856。通过对该配合物的直流变温磁化率和交流磁化率测定表明金属离子通过氰根传递弱反铁磁作用,根据Curie-Weiss定律,拟合数据获得居里常数C=1.55cm3·K/mol,顺磁居里温度θ=-1.87K。

  • 标签: 分子磁体 氰根桥联 CURIE-WEISS定律 磁相互作用
  • 简介:ThecrystalstructureofDi-nitratobis(ethylcaprolactam)uranyl(Ⅱ)UO2[CH2(CH2)4CONC2H5]2(NO3)2wasestablishedbyasingle-crystalX-raydiffractionstudy.Itistriclinie,spacegroupP1,witha=7.171(2),b=8.655(3),c=10.182(5)A,α=78.27(3),β=70.63(3),γ=81.76(3)°,V=581.7(4)A3,Z=l,Dc=1.94g.cm-3.FinalRvalueis0.0218.Theresultrevealsthaturanylioniscoordinatedtosixoxygenatoms,twoofthemarefromtwocarbonylgroupsofethylcaprolactamandtheotherfourarefromtwonitrategroups.

  • 标签: carbonyl coordinated nitrate NITRATOBIS NO3 ONC2H5
  • 简介:Newmethodsfordehydrogenationofsteroidal2,5(10)-dieneswith2,3-dichloro-5,6-dicyano-1,4-benzoquinone(DDQ)orpyridiniumhydrobromideperbromide(PHP,Py·HBr·Br2)toaromaticAringsteroidinquantitativeyieldinshorttimearedescribed.

  • 标签: dichloro AROMATIC steroidal REAGENT readily neutral
  • 简介:IntheinterlayerexpansionofthelayeredzeoliteprecursorCOK-5,aSn,salt,bis(2,4-pentanedionate)-dichlorotin[Sn(acac)2Cl2],insteadofasilylatingagentwasusedtolinkthelayersat180°C.Theobtainedmaterial,whichisdesignedasSn-COE-5,showsashiftofthefirstXRDreflection,whichisverysimilartothatofCOK-5interlayerexpandedwithdichlorodimethylsilane(DCDMS),indicatinganincreaseininterlayerdistance.X-raydiffraction(XRD),N2sorptionisotherms,inductivelycoupledplasma(ICP),andX-rayphotoelectronspectroscopy(XPS)supporttheincorporationofisolatedSnsitesinthesample.Intheconversionofglucosetolevulinicacid,Sn-COE-5exhibitsmuchhigheractivitythanCOK-5,whichisduetothepresenceofLewisacidicsitesintheSn-COE-5.

  • 标签: 前驱体 分子筛 层间 SN 层状 膨胀
  • 简介:AnewlayeredCu-basedoxychalcogenideBa3Fe2O5Cu2S2hasbeensynthesizedanditsmagneticandelectronicpropertieswererevealed.Ba3Fe2O5Cu2S2isbuiltupbyalternativelystacking[Cu2S2]2-layersandironperovskiteoxide[(FeO2)(BaO)(FeO2)]2-layersalongthecaxisthatareseparatedbybariumionswithFe3+fivefoldcoordinatedbyasquare-pyramidalarrangementofoxygen.Fromthebondvalencearguments,weinferredthatinlayeredCuCh-based(Ch=S,Se,Te)compoundsthe+3cationinperovskiteoxidesheetprefersasquarepyramidalsite,whilethelowervalencecationprefersthesquareplanarsites.Thestudiesonsusceptibility,transport,andopticalreflectivityindicatethatBa3Fe2O5Cu2S2isanantiferromagneticsemiconductorwithaNe′eltemperatureof121Kandanopticalbandgapof1.03eV.Themeasurementofheatcapacityfrom10Ktoroomtemperatureshowsnoanomalyat121K.TheDebyetemperatureisdeterminedtobe113K.TheoreticalcalculationsindicatethattheconductionbandminimumispredominantlycontributedbyO2pand3dstatesofFeionsthatantiferromagneticallyarrangedinFeO2layers.TheFe3dstatesarelocatedatlowerenergyandresultinanarrowbandgapincomparisonwiththatoftheisostructuralSr3Sc2O5Cu2S2.

  • 标签: 钙钛矿型氧化物 铁磁半导体 光学带隙 德拜温度 电子性质 阳离子
  • 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:TheepoxidationofallylchloridewithH2O2onTi-ZSM-5preparedbyisomorphoussubstitutionofHZSM-5withTiCl4gaswasstudied.TheresultsshowthatTi-ZSM-5hasahighcatalyticefficiencyfortheepoxidationofallylchloride.TheH2O2utilizationreaches99.50%whentheallylchloride/H2O2molarratiois>1.Theeffectofsolventspecies,catalystconcentration,H2O2andallylchlorideconcentrationandreactiontemperatureontheepoxidationwasinvestigatedsimultaneously.Itisfoundthatmethanolisthebestsolventforthereaction.Thereactionrateequationwithv=k[Cat.][H2O2]1/2-[C3H5Cl]andtheapparentactivationenergywithEa=63.462kJ/molareobtainedaccordingtothekineticsstudy.

  • 标签: TI-ZSM-5 EPOXIDATION of ALLYL chloride epichloro-hydrin
  • 简介:我们综合了一系列Nb2Pd1xRuxS5多晶的样品由一固态反应方法并且系统地由运输和磁性的大小在超导性上调查了做Ru效果。超导性被提高,Ru做并且在混乱之上是相当柔韧的,这被发现。霍尔系数大小显示费用运输被类似于做的红外的案例的洞类型费用搬运人统治,建议多乐队超导性。在Ru或红外做之上,Hc2/Tc展出重要改进,超过泡利不相容原理由约4的一个因素的顺磁的限制价值。Tc和上面的关键字段的比较(在Pd地点上的不同的做元素之中的Hc2),揭示联合的纺纱轨道的一个重要角色。

  • 标签: 掺杂效应 超导电性 空穴 电荷输运 固相反应法 多晶样品
  • 简介:Reactionsofthe6-hydroxy-thiopyrano[3,4-c]pyridine-5-carbonitrilederivative1withα-halo-carbonylcompoundsgavetheortho-substitutedintermediates2a-cwhichwereconvertedintofuro[2,3-b]thiopyrano[4,3-d]pyridines3a-cbyfusionofafuranmoietyunderbasicconditions.Furthercyclizationof3a-cledtoafusionofapyrimidinering,yieldingthetetracyclicproducts6,7and8.Inaddition,condensationof6withvariousaromaticaldehydesaffordedthecorrespondingimines9a,b.Mannichreactionof7gaveproducts10a,b.

  • 标签: Synthesis AROMATIC ALDEHYDES products MANNICH reaction
  • 简介:Ourobjectivesweretodevelopanewchemicalmethodforthepolymerizationofpyrrole.CuCl2dissolvedinC2H5OHsolventisprimarilyusedfortheinitiationpolymerizationofpyrrole.ThepolymerswithdifferentyieldandconductivitywereobtainedbyraringtheinitialconcentrationofCu2+.TheinitialconcentrationsofCu2+variedfrom1.2×10-4moleto6.48×10-3moleCu2+with2.16×10-2molepyrrole.Thepolypyrroleobtainedwascharacterizedwithelementalanalyzer,XPS,IRspectroscopy,Four-pointprobeandSEM.

  • 标签: CuCl2-C2H5OH initiation SYSTEM Polymerization of PYRROLE
  • 简介:借助密度泛函理论,用B3LYP和BP86方法,对一系列潜在的新型高能密度材料分子H2N5MN5H2(M=Be,Mg,Ca,Zn,和Cd)进行了理论预测研究.结果表明,这些材料分子都非常稳定,不容易分解,其中H2N5MN5H2最稳定.金属离子的配位作用对化合物的稳定起了重要作用.配体H2N5也因从金属M获得一个电子变成H2N^-离子而变得更稳定.

  • 标签: 高能密度材料 密度泛函理论 稳定性
  • 简介:运用G98W程序,采用Lan12dz基组,对茂金属配合物[2,5-(Me3Si)2MeC5H2FeI(CO)2]进行从头算研究,探讨了配合物结构单元的稳定性、分子轨道能量、原子净电荷布居规律,以及一些前线分子轨道的组成特征等.结果表明,标题配合物在能量上可作为结构单元而稳定存在.该结构单元为茂金属配合物的合成、分子组装分析和催化活性研究提供理论依据.

  • 标签: 茂金属 从头算 电子结构
  • 简介:利用2种杂化的密度泛函DFT方法(BHLYP和B3LYP),2种纯DFT方法(BLYP和BP86),以DZP++为基函数对Cl2O5/Cl2O5-的平衡构型进行了量子化学计算,研究了它们的几何构型、相对能量和振动频率,并对Cl2O5/Cl2O5-体系的电子亲和势进行了理论预测.

  • 标签: 二氯氧化物 分子结构 密度泛函 电子亲和势
  • 简介:Aseriesofoxygenpermeabledual-phasecompositeoxides60wt%Ce0.8Gd0.2O2-δ-40wt%LnBaCo2O5+δ(CGO-LBCO,Ln=La,Pr,Nd,Sm,GdandY)weresynthesizedthroughasol-gelrouteandeffectsoftheLn3+cationsontheirphasestructure,oxygenpermeabilityandchemicalstabilityagainstCO2wereinvestigatedsystemicallybyXRD,SEM,TG-DSCandoxygenpermeationexperiments.XRDpatternsrevealthatthelargerLn3+cations(La3+,Pr3+andNd3+)successfullystabilizedthedouble-layeredperovskitestructureofsinteredLBCO,whilethesmallerones(Sm3+,Gd3+,andY3+)resultedinthepartialdecompositionofLBCOwithsomeimpuritiesformed.CGO-PBCOyieldsthehighestoxygenpermeationflux,reaching2.8×10-7mols-1cm-2at925?Cwith1mmthicknessunderair/Hegradient.TheTG-DSCprofilesin20mol%CO2/N2andoxygenpermeabilityexperimentswithCO2assweepgasshowthatCGO-YBCOdemonstratesthebestchemicalstabilityagainstCO2,possiblyduetoitsminimumbasicity.ThestableoxygenpermeationfluxofCGO-YBCOunderCO2atmosphererevealsitspotentialapplicationintheoxy-fuelcombustionrouteforCO2capture.

  • 标签: CO2 透氧性 双相 化学稳定性 TG-DSC 渗透实验
  • 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)25H2O.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