简介：应用AM1法几何全优化计算获得47个靛红衍生物的电子结构、几何结构和分子性质的各种参数，然后采用多元线性回归方法，构建化合物对急性单核组织细胞淋巴瘤细胞U937的体外抗肿瘤活性的预测模型．模型复相关系数（R。）、留一法（LOO）交互检验复相关系数（Rcv2）和均方根误差分别为0．851，0．825和0．347，用预测集样本进行了外部预测，所得外部预测集交互检验系数Qext^2为0．725，表明所建QSAR模型具有较好的稳健性和较强的预测能力，模型外推有效．模型结果表明：疏水参数logP越大，ELUMO越负，化合物抗肿瘤活性越大．对模型应用域（AD）进行了表征，所建模型可以应用于应用域内靛红衍生物对U937抑制活性的预测，具有潜在应用价值．
简介：采用密度泛函理论B3LYP方法计算了13个13位取代苦参碱衍生物的电子结构,研究了化合物结构与抑制人肝癌细胞HepG2抗癌活性的定量构效关系（QSAR）.结果表明：（1）13位取代的苦参碱类衍生物的最低空轨道能ELUMO越低,最低空轨道与最高占据轨道的能隙ΔE越小,化合物抗癌活性越高;（2）分子的能量Etotal、面积S以及体积V越大,其极化度P越大,活性越大;（3）分子的油水分配系数logP越大,活性越大,即分子的疏水性增大活性增强.综合得到了显著性较好的QSAR方程：-lgIC50=97.008-11.759ΔE＋818.602QC2-2.132×10-4Etotal,可用于预测该类衍生物抑制人肝癌细胞HepG2的活性并进行分子设计.
简介：ＲＥＡＣＴＩＯＮＯＦ ３，７－ＤＩＮＩＴＲＯＤＩＢＥＮＺＯＢＲＯＭＯＬＩＵＭＢＩＳＵＬＦＡＴＥＷＩＴＨＳＯＭＥ ＮＵＣＬＥＯＰＨＩＬＥＳＺｉＪｉｅＨＯＵ；ＨｕｅｉＺＨＡＮＧａｎｄＺｉａｎＨｕａＺＨＡＮＧ（ＩｎｓｔｉｔｕｔｅｏｆＯｒｇａｎｉｃＣｈｅｍｉ...
简介：Theenzymaticresolutionofracemicmethyl3-phenylglycidatewasinvestigated.Itwasfoundthatthehydrolysisrateof(2S,3R)-enantiomerwasfasterthanthatof(2R,3S)-enantiomerbyanewlipase.Atoptimalcondition96%of(2R,3S)-methylphenylglycidatewitheeof100%wasrecoveredfromtheracemicmixture.
简介：Theperovskite-typeAgTaO3crystalswerepreparedbymildhydrothermalmethodanddeterminedbypowderX-raydiffraction.RietveldrefinementindicatesthatAgTaO3crystallizedinanorthorhombicsystemwiththespacegroupPcmn.Thelatticeparametersarea=5.5822(1)nm,b=7.8522(2)nmandc=5.5347(1)nm,withα=β=γ=90.0o.Thecompoundwascharacterizedbyscanningelectronmicroscopy(SEM),X-rayphotoelectronspectroscopy(XPS),highresolutiontransmissionelectronmicroscopy(HR-TEM)andUV-Visdiffusereflectancespectrometry(UV-VisDRS).ThephotocatalyticactivityofAgTaO3powderwasevaluatedbythedegradationofCongoredunderUV-lightirradiation.Theresultshowsthatthetitledcompoundhasahighphotocatalyticactivityatroomtemperatureandpotentialapplicationinphotocatalysis.
简介：ThecatalyticactivitiesofMnOx-WO3/TiO2forselectivecatalyticreduction(SCR)ofNOwithNH3wereinvestigatedinawiderangeoftemperatureandreactioncondition.ItyieldedaNOxconversionof80.3%-99.6%andaN2productselectivityof100%-98.7%during100°Cto350°Catgashourlyspacevelocity(GHSV)=18900h-1.Inthepresenceof0.01%SO2and6%H2Oat120°C,theNOxconversioncanmaintain98.5%.At300°Candwith0.07%SO2inreactantstream,theNOxconversionstabilizedat99%ashighasthecommercialV-W/TiO2catalyst'slevel.Thesteady-statekineticsstudyshowsthatO2playedapromotingrole.Inthepresenceoflessthan1.5%O2,NOxconversioncanincreasesharplywiththeincreaseofO2concentration.ThereactionorderwaszerowithrespecttoNH3andfirstwithrespecttoNOwithexcessO2andH2O.Thekineticsactiveenergy(Ea)ofMn-W/TiO2wascalculatedtobe6.24kJ/molaccordingtothekineticexperimentatvarioustemperatures,muchlowerthanthoseofothercatalystsreportedintheliterature.Mn-W/TiO2isanexcellentcatalystforSCRofNOwithNH3bynow.
简介：采用2步水热法合成了LaPO4∶Eu3＋-Fe3O4复合材料.在LaPO4∶Eu3＋-Fe3O4复合材料中,LaPO4∶Eu3＋为单斜晶相,呈纳米棒状,纳米棒的直径和长度分别为20-100nm和0.2-1μm;Fe3O4为正交晶相、呈20-30nm的颗粒状,Fe3O4粒子紧紧附着在LaPO4∶Eu3＋纳米棒的表面;样品的磁性和发光性质研究表明所合成的LaPO4∶Eu3＋—Fe3O4复合材料既具有发光性质又具有磁性.
简介：Tris)(η5-cyclopentadienyl-μ-carbonyl-iron)-μ3-nitrosylclusterwasobtainedfromthereactionofcyclopentadienyldicarbonylirondimerwithnitrogenmonoxideinxylene.Theclusterwascharacterizedbyelementalanalyses,IR,MSand1HNMR.Thecrystalstructureof[(η5-C5H5)(μ-CO)Fe]3(μ3-NO).C4H8OwasdeterminedbyX-raydiffractionanalysis.ItcrystallizesintheorthorhombicspacegroupPnma,a=9.053(2),6=10.545(2),c=22.525(4)A,V=2150.3(7)A3,Z=4,Dc=1.68g.cm-3;structuresolutionandrefinementbasedon1141reflectionswithI>3.0(I)(MoKa,A=0.71073A)convergedatR=0.0540.Theinfraredabsorptionbandat1325cm-1oftheμ3-NOinthecluster,whichisredshifted,showsthatμ3-NOisactivated.
简介：Thetetranuclearalkyltin(Ⅳ)compounds{[R2Sn(C9H8N3O3)O]SnR3}2[R=n-Bu(1),4-CNC6H4CH2(2),C6H5CH2(3),4-ClC6H4CH2(4)]werepreparedbythereactionofSchiffbaseligandpyruvicacidisonicotinylhydrazonewith(R3Sn)2Ointhecorrespondingmolarratioof1:1.Allcompoundshavebeencharacterizedbyelementalanalysis,IRand^1HNMRspectra.Thecrystalstructureofcompound1wasdeterminedbyX-raysinglecrystaldiffractionalanalysis.Thiscompoundexhibitsadimericstructurecontainingdistannoxaneunitswithtwotypesofthetinatoms.Forthefirsttinatom,itappearstobeseven-coordinatedwithadistortedpentagonalbipyramidgeometry,andtheotherisfive-coordinatedwithadistortedtrigonalbipyramidalgeometry.Themoleculesarepackedintheunitcellintwo-dimensionalnetworkstructurethroughaninteractionbetweentheNatomsofthepyridineandthetinatomsofanadjacentmolecule.
简介：Sixnewcompounds,α,β-KaHb[GeW9M3(H2O)3O37].xH2O(M=Al,Ga,In;a+b=7)andα-K9H5[Ge2W18Ga6(H2O)3O74].20H2O,weresynthesizedfromthelacunaryprecursorsαandβ-GeW9O3410-andcharacterizedbyelementalanalysis,spectroscopyandelectrochemistry.Tungsten-183NMRspectraofthetitlecomplexesconsistoftwolineswithintensityratio2:1asexpectedfortrisubstitutedheteropolyanions.Theintensityratioofα-Gacompoundis1:2,whichisdifferentfromothers(2:1).WiththehelpofFABmassspectrum,weconcludedthatitisadimerwithD3h,structureinaqueous,andtheothersexistbymonomerswithC3cstructures.
简介：Newphosphorus-andselenium-containingheterocyclyes,1,3,2,6-dioxaphosphaselena-cyclooctanes(la-1h),weresynthesizedbythereactionofbis(2-hydroxyethyl)selenidewithRP(X)Cl2whereR=alkoxyl,aroxyl,arylandX=Oorlonepair.Theirstructuresweredeterminedbyspectro-scopiesandelementalanalysesandfinallyconfirmedbytheX-raycrystallographicanalysisof1c.Themolecularstructuresoftheheterocycleswerediscussedintermofconformationalanalysis.
简介：ThetitlecomplexEu(Ⅲ)(TTA)3(phen)(whereTTA=thenoyltrifluoroacetonemonoanion;phen=1,10-phenanthroline)hasbeensynthesizedinmixedsolventsofacetoneandethanol(1:1volumeratio)anditscrystalstructurehasbeendeterminedbyX-raydiffraction.Thecomplexcrystalsaretriclinic,spacegroupP1(#2)withcelldimensionsofa=1.3241(2)nm,6=1.5278(4)nm,c=0.9755(3)nm,α=92.49(2)°,β=102.57(2)°,γ=91.62(2)°,V=1.9268(8)nm3,Z=2,μ(MoKα)=18.77cm-1,Dx=1.720g/cm3.ThecoordinationgeometryofEuatomisadistortedsquareantiprism,andtheencapsulatedstructurethatcanmeetthestructuralrequirementofthetypicaleuropiumluminescentsensor.Thefluorescencespectrumsuggeststhatthecomplexisastrongphotoluminescentmaterial.
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.
简介：AsimpleandefficientcascadeMichael/cyclizationreactionof3-aminoindolin-2-oneswithenones/enalswasidentifiedforthesynthesisofpotentiallybiologicallyactive3’,4’-dihydrospiro[pyrrol-3,2’-oxindoles],usingDBUasanefficientcatalystandethyleneglycolasanenvironmentallybenignsolvent.Morediverse3’,4’-dihydrospiro[pyrrol-3,2’-oxindoles]analoglibrarieswerepreparedingoodyields(upto97%).Thestructureof3’,4’-dihydrospiro[pyrrol-3,2’-oxindoles]wasconfirmedbymassspectrometryanalysis,NMRanalysisandsinglecrystalX-raydiffraction.Themainadvantagesofthismethodincludetheavailabilityofstartingmaterials,simpleexperimentaloperation,shortreactiontime,aswellashighyieldsobserved.
简介：ThecomplexK3H4GeW9V3O40·8H2OcrystallizedinamonocliiniesystemwithspacegroupP2,Mr=2784.67,a=11.099（3）,b=16.452（4）,c=13.534（4）,β=108.14°,Z=2,V=2348.493,F（000）:2456,μ=239.7cm-1,De=3.932g/cm3.ThefinalR=0.083for4528non-zeroreflexions.ThestructureofanionsGeW9V3O40andGeW9O34belongstoA--type.
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![Synthesis and characterization of tris（η5-cyclopentadienyl-μ-carbonyliron）-μ<b style='color:red'>3</b>-nitrosyl cluster:X-ray structure of[（η5-C5H5）（μ-CO）Fe]<b style='color:red'>3</b>（μ<b style='color:red'>3</b>-NO）.C4H8O](/image/thesis9 "Synthesis and characterization of tris（η5-cyclopentadienyl-μ-carbonyliron）-μ<b style='color:red'>3</b>-nitrosyl cluster:X-ray structure of[（η5-C5H5）（μ-CO）Fe]<b style='color:red'>3</b>（μ<b style='color:red'>3</b>-NO）.C4H8O")
![Synthesis and Characterization of Tetranuclear Alkyltin（Ⅳ）Compounds with Schiff Base Ligand Pyruvic Acid Isonicotinyl Hydrazone and Crystal Structure of {[^nBu2Sn（C9H8N<b style='color:red'>3</b>O<b style='color:red'>3</b>）O]SnBu<b style='color:red'>3</b>^n}2](/image/thesis10 "Synthesis and Characterization of Tetranuclear Alkyltin（Ⅳ）Compounds with Schiff Base Ligand Pyruvic Acid Isonicotinyl Hydrazone and Crystal Structure of {[^nBu2Sn（C9H8N<b style='color:red'>3</b>O<b style='color:red'>3</b>）O]SnBu<b style='color:red'>3</b>^n}2")
![Crystal structure and fluorescence spectrum of the complex [Eu（Ⅲ）（TTA）<b style='color:red'>3</b>（phen）]](/image/thesis14 "Crystal structure and fluorescence spectrum of the complex [Eu（Ⅲ）（TTA）<b style='color:red'>3</b>（phen）]")
![Direct construction of <b style='color:red'>3</b>＇,4＇-dihydrospiro[pyrrol-3,2＇-oxindoles]through a cascade Michael/cyclization reaction of <b style='color:red'>3</b>-aminoindolin-2-ones with enones/enals](/image/thesis18 "Direct construction of <b style='color:red'>3</b>＇,4＇-dihydrospiro[pyrrol-3,2＇-oxindoles]through a cascade Michael/cyclization reaction of <b style='color:red'>3</b>-aminoindolin-2-ones with enones/enals")
