简介：Anewμ3-Otriiron（Ⅲ）complex[Fe3O（OBz）6（CH3OH）3]（NO3）（CH3OH）2（HOBZ=benzoicacid）hasbeensynthesized,itsstructurehasbeendeterminedandvariabletemperaturemagneticsusceptilityhasalsobeenmeasured.Inthemolecule,threeironatomsformedanequilateraltrianglewithu3-Oincenter.ThefittingtothemagneticsusceptibilityshowedthatanintramolecularantiferromagneticexchangeinteractionoccurredbetweenironatomswithJ=-25.51cm-1,andaweakerintermolecularantiferromagneticexchangeinteractionoccurredwithzJ’=-2.30cm-1.
简介：Europium（Ⅲ）-dopedYF3ispreparedbyahydrothermalprocessat200℃.X-raydiffraction（XRD）patternidentifiestheformationofYF3phasewithoutdetectableimpurity.Environmentscanningelectronmicroscopy（ESEM）imageshowstheevensizedistributionofthesampleswithcubicmorphology.TheexcitationandemissionspectraoftherareearthionsdopedYF3areinvestigatedbyfluorescencespectrophotometer.Theexcitationspectrumfor591nmemissionhasseveralexcitationbandsat320,365,386,397and467nm,andthemainpeakvaluewas397nm.TypicalEu3+emissionpeaksat591nm（5D0→7F1）and612nm（5D0→7F2）areobservedwhenexcitedby397nm,andthestrongestemissionis591nm,demonstratingthattherareearthionsoccupythecentrosymmetricalsitesinYF3.
简介：[Co3(1,2-S2C6H4)3(PPh3)3][CoBr3(DMF)].sol(1,sol=CHCl3,O(C2H5)2,H2O)wasobtainedfromthereactionofCoBr(PPh3)3withNa2(S2C6H4)inchloroform.TheCo3coreinthecationof1exhibitsametal-metalbondedisoscelestriangle,inwhichthetwolongerCo-CobondsarebothbridgedbyS2C6H4ligandsontwosidesofthetriangleplanerespectively,whilethebottomshortCo-CobondisbridgedbythethirdbidentateS2C6H4ligand.Aseriesofpolynu-clearcobaltclustercompoundswithphosphine,thiolateand/orsulphurligandswerepreparedbylowoxidationstateCo+withthiolatesinorganicsolvents.Thesetri-,tetra-,hexa-,heptanuclearclustercompounds1-8withvarioustypesofcrystalstructurescanbeviewedasthecondensedpolynuclearcobaltcomplexesthatthecobaltatomframeworkswithsulphurbridgedwerebuiltthroughthesmalltriangularunitsof[Co3S3nL3](n=1,2)withorwithout[CoL](L=PR3,Br,Cl,5-C5H5)fragments.
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.
简介：DrugsSPD-304(6,7-dimethyl-3-{[methyl-(2-{methyl-[1-(3-trifluoromethyl-phenyl)-1H-indol-3-ylmethyl]-amino}-ethyl)-amino]-methyl}-chromen-4-one)andzafirlukastcontainacommonstructuralelementof3-substitutedindolemoietywhichcloselyrelatestoadehydrogenatedreactioncatalyzedbycytochromeP450s(CYPs).ItwasreportedthatthedehydrogenationcanproduceareactiveelectrophilicintermediatewhichcausetoxicitiesandinactivateCYPs.DrugL-745,870(3-{[4-(4-chlorophenyl)piperazin-1-yl]-methyl}-1H-pyrrolo2,3-β-pyridine)mighthavesimilareffectsinceitcontainsthesamestructuralelement.Weusedmoleculardockingapproachcombinedwithmoleculardynamics(MD)simulationtomodelthree-dimensional(3D)complexstructuresofSPD-304,zafirlukastandL-745,870intoCYP3A4,respectively.Theresultsshowthatthesethreedrugscanstablybindintotheactivesiteandthe3-methylenecarbonsofthedrugskeepareasonablereactivedistancefromthehemeiron.ThecomplexstructureofSPD-304-CYP3A4isinagreementwithexperimentaldata.Forzafirlukast,thecalculationresultsindicatethat3-methylenecarbonmightbethedehydrogenationreactionsite.DockingmodelofL-745,870-CYP3A4showsapotentialpossibilityofL-745,870dehydrogenatedbyCYP3A4at3-methylenecarbonwhichisinagreementwithexperimentinvivo.Inaddition,residuesinthephenylalanineclusteraswellasS119andR212playacriticalroleintheligandsbindingbasedonourcalculations.ThedockingmodelscouldprovidesomecluestounderstandthemetabolicmechanismofthedrugsbyCYP3A4.
简介：以化学沉淀法制备单相的铕离子掺杂硼铝酸盐红色荧光粉YAl3（BO3）4：Eu3＋，考察了焙烧温度、掺铕量等因素对材料性能的影响，用X射线衍射、扫描电镜、激发光谱和发射光谱对荧光粉的结构、形貌和发光性能进行了表征．以尿素为沉淀剂，900℃焙烧沉淀前驱体可得到单相荧光粉YAl3（BO3）4：Eu3＋，反应温度比传统高温固相法降低了300℃；沉淀法制备的荧光粉粒径分布范围小，无团聚现象，粒径约300nm．掺铕量为10％（物质的量比）时发光强度最大．在260nIn的紫外光激发下，Eu3＋的5D0→F72的电偶极跃迁最强，发射光为618nm的红光．
简介：ＥＬＥＣＴＲＯＮ ＴＲＡＮＳＦＥＲ ＢＥＴＷＥＥＮ Ｅｕ３＋ ＡＮＤ Ｃｅ３＋ ＩＮ ＳｒＭｇＦ４ ＭＡＴＲＩＸＥＬＥＣＴＲＯＮＴＲＡＮＳＦＥＲＢＥＴＷＥＥＮＥｕ３＋ＡＮＤＣｅ３＋ＩＮＳｒＭｇＦ４ＭＡＴＲＩＸ￥ＹｉｎｇＷＵ；Ｃｈ...
简介：Copolymerizationofstyrene(St)andisoprene(IP)wascarriedoutwithacatalystsystemcomposeaofanhydrouslanthanidechloridehexamethylphosphoramidecomplex(LnCl3·HMPA)andaluminumorganiccompound(AOC).Amongthecatalystsexamined,catalystNdCl3·HMPA/AI(i-Bu)3showedahighactivityinthecopolymerizationundercertainconditionsgivingcopolymers(5%—15%Stcontent)withhighcis-1,4microstructureinIPunits(>95%).TheeffectsofHMPA/Ndmolarratio,Al/Ndmolarratio,monomer/Ndmolarratio,Stfeedratio,andthereactiontimeoncopolymerizationwereexaminedwiththiscatalyticsystem.Theobtainedcopolymerswerecharacterizedby^1Hand^13CNMRspectroscopiesandgel-permeationchromatography(GPC).
简介：Layereddoublehydroxides(LDHs)withhydrotalcite-typestructurecontainingFe3+,Al3+andMg2+werepreparedbymeansofacoprecipitationmethod.Theproductswerecharacterizedbyelementanalysis,X-raypowderdiffractionandtransmissionelectronmicroscopy.Itwasfoundthatevenifthemolarratioofn(Fe+Al)/n(Fe+Al+Mg)>0.33,yetapurehydrotalcite-likecompound(HTlc)phasewasgainedwhenn(Fe)/n(Al+Mg+Fe)≤0.30andn(Al)/n(Al+Mg+Fe)≤0.30;theAl(OH)3phaseappearedintheproductswhenn(Al)/n(Al+Mg+Fe)>0.30;andanamorphousphaseemergedwhenn(Fe)/n(Al+Mg+Fe)>0.33.TheseresultsshowthatthereisnoconcentrationsuperpositioneffectbetweenFe3+andAl3+onthecrystallinestateoftheproducedsamples.Inourpreviouswork,theconcentrationsuperpositioneffectbetweenZn2+andMg2+inthesynthesisofZn-Mg-Al-LDHswasfound.ForthepreparedFe-Al-Mg-LDHssamples,thevalueoflatticeparameteraisbetween0.30-0.32nm;andthevalueoflatticeparametercisbetween2.30-2.47nm,thebasalspacingisintherangeof0.76-0.83nm.Whentheratioofn(Fe)/n(Al)isaconstant,thevaluesofaandcincreasewiththeincreaseoftheMg2+contentoftheproducedsamples.Themeanparticlesizeandthemeancrystalgrainweredeterminedbyvirtueofaparticle-sizeinstrument,XRD-ScherrerformulaandTEMmethod,respectively.
简介：采用密度泛函B3LYP/6-311G（d,p）方法对CH3F与C2H3的反应体系进行了理论研究,获得了反应的势能面信息及可能的微观机理.在QCISD（T）/6-311＋＋G（d,p）水平上精确计算了各反应物种的单点能.结果表明,除抽提氢反应外,标题反应还存在抽提氟（R1）、消氟化氢（R2）、消氢（R3）和自由基形成（R4）四类反应.在QCISD（T）/6-311＋＋G（d,p）//B3LYP/6-311G（d,p）水平上,R1,R2,R3和R4反应的能垒分别是163.9,152.2,209.8和224.2kJ·mol-1,相应反应能为-56.6,-164.3,-2.7和-156.0kJ·mol-1,所有反应均放热,为热力学允许的反应.
简介：FiveC3/C3fluoroquinolonedimerstetheredwithafusedheterocyclicringofs-triazolo[2,1-b][1,3,4]thiadiazolederivedfromantibacterialquinolonesweresynthesizedandcharacterized,andtheirinvitroantitumoractivityagainstL1210,CHOcelllineswasevaluatedviatherespectiveIC50values.
简介：用Co2（CO）8与CH3CSNH2反应制得产物Ⅰ，又用Na2Fe（CO）4与Ⅰ反应制得产物Ⅱ（Ⅰ：Co3（μ3－S）（CO）7（CH3CSNH），Ⅱ：Co2Fe（μ3-S）（CO）7（CH3CSNH）．通过元素分析。IR、UV、1HNMR、MS表征并用X射线衍射法测得Ⅱ的单晶结构.该簇合物属三斜晶系、PT空间群，晶胞参数：a=0．9203（1），b=1．1296（2），c=1.1425（2）nm；α=116．40°（2），β＝101．92°（2），γ＝92．58°（1）；z＝2，V=1．2162nm3，Dc＝1．698cm3，μ＝21．89cm-1.结构分析表明，Co2FeS构三角锥分子骨架，所有CO均为端基配体，S1为面桥基配体，CH3CSNH为双齿配体，与Co、Fe形成五元环结构．
简介：采用直接动力学的方法，对多通道反应体系Br＋CH3S（O）CH3进行了理论研究．在BH＆H-LYP／6-311G（2d，2p）水平下获得了优化几何构型、频率及最小能量路径（MEP），能量信息的进一步确认在MC-QCISD（单点）水平下完成．利用正则变分过渡态理论，结合小曲率隧道效应校正（CVT／SCT）方法计算了该反应的两个可行的反应通道在200K～2000K温度范围内的速率常数．在整个反应区间内，生成HBr的反应通道与生成CHa的反应通道存在着竞争，前者是主反应通道，后者是次反应通道．变分效应和小曲率隧道效应对反应速率常数的计算影响都很小．理论计算得到的两个反应通道的反应速率常数与实验值符合得很好．
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![The structure and magnetic properties of μ<b style='color:red'>3</b>-oxotriiron（Ⅲ） complex [Fe<b style='color:red'>3</b>O（OBz）6（CH<b style='color:red'>3</b>OH）<b style='color:red'>3</b>]（NO<b style='color:red'>3</b>）（CH<b style='color:red'>3</b>OH）2](/image/thesis0 "The structure and magnetic properties of μ<b style='color:red'>3</b>-oxotriiron（Ⅲ） complex [Fe<b style='color:red'>3</b>O（OBz）6（CH<b style='color:red'>3</b>OH）<b style='color:red'>3</b>]（NO<b style='color:red'>3</b>）（CH<b style='color:red'>3</b>OH）2")
![[Co<b style='color:red'>3</b>（1,2-S2C6H4）<b style='color:red'>3</b>（PPh<b style='color:red'>3</b>）<b style='color:red'>3</b>]+, A basic triangle unit of some polynuclear molecules](/image/thesis2 "[Co<b style='color:red'>3</b>（1,2-S2C6H4）<b style='color:red'>3</b>（PPh<b style='color:red'>3</b>）<b style='color:red'>3</b>]+, A basic triangle unit of some polynuclear molecules")
![Synthesis of thiopyrano[4',<b style='color:red'>3</b>':4',5']pyrido[<b style='color:red'>3</b>',2':4, 5]furo[<b style='color:red'>3</b>,2-d]pyrimidines](/image/thesis3 "Synthesis of thiopyrano[4',<b style='color:red'>3</b>':4',5']pyrido[<b style='color:red'>3</b>',2':4, 5]furo[<b style='color:red'>3</b>,2-d]pyrimidines")
![Synthesis and antitumor evaluation of C<b style='color:red'>3</b>/C<b style='color:red'>3</b> fluoroquinolone dimers (I): Tethered with a fused heterocyclic s-triazolo[2,1-b][1,<b style='color:red'>3</b>,4]thiadiazole](/image/thesis15 "Synthesis and antitumor evaluation of C<b style='color:red'>3</b>/C<b style='color:red'>3</b> fluoroquinolone dimers (I): Tethered with a fused heterocyclic s-triazolo[2,1-b][1,<b style='color:red'>3</b>,4]thiadiazole")
