简介：Twonewdicyanamidecoordinationpolymers,{Mn(dmpz)[N(CN)2]2}2(1)and{Cu(dmpz)[N(CN)2]2}2(2)(dmpz=3,5-dimethylpyrazole),weresynthesizedandcharacterizedbysinglecrystalX-raydiffractionanalysisandIRspectroscopy.In1and2themetalionshavetwodifferentcoordinationmodes,whereoneiscoordinatedtofourdicyanamideanionsandtwomonodentatedmpzmoleculestoformaslightlydistortedoctahedralgeometry,whiletheotheradoptsoctahedralgeometry,surroundedbyfournitrileNatomsandtwoamideNatomsofthedicyanamideanions.Bothcomplexescontaintwoalternatingchainsthatareparalleltoeachother.
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.
简介： Enantioimericallypure1,l'-bi-2-naphthol(BINOL)1anditsderivativesareimportantchiralligandsandauxiliariesforanumberofasymmetrictransformations1suchasaldolcondensations,alkylations,Diels-Alderreactions,Michaeladditions,epoxidations,etc.Opticallypure1andtheirderivativeshavealsobeenusedextensivelyinchiralrecognition,chiralseparationandintheconstructionoffunctionalisedmaterials2.Furthermore,(R)-and(S)-BINOLarealsofundamentalstartingmaterialsforthesynthesisofalargevarietyofotherchiralbinaphthylssuchasMOP(2c),NOBIN(2d)andBINAP(2e).Asaresultthedevelopmentofefficientandeconomicmethodsforthepreparationofopticallypure1hasattractedmuchattentioninrecentyears3andnovelmethodsfortheresolutionof(±)-1continuetobedeveloped.……
简介：Themononuclearcomplex,[NtCl2(trzCHzCHzCOPh)4]·6H2O(trz=1,2,4-triazole),wassynthesizedanditsstructurewasdeterminedbysinglecrystalX-raydetermination.Itcrystallizesinthemonoclinicsystem,spacegroupP21/c,withlatticepa-rameters:a=0.80391(2)nm,b=1.06215(2)nm,c=2.90133(2)nm,β=94.792(1)°andZ=2.EachnickelatomiscoordinatedbyfourNatomsoftriazolefromfourβ-(1,2,4-IriHole-1-yl)propiophenoneligandsandtwochlorideanionsinarrangementwithoctahedralcoordinationgeometry.Inadditiontothecoordinatingnickelcomplex,therearesixunco-ordinatedwatermolecules.TheNi—Ndistanceis0.24865(8)nmandtheNi—Ndistaneesareintherangeof0.2072(2)to0.2099(2)nm,respectively.Inthesolidstate,theUtiecom-poundformsthreedimensionalnetworkstructurethroughhy-drogenbonds.Theintermolecularhydrogenbondsconnectthe[NiCl2(C2H2N3CH2CH2COPh)4]andH2Omoieties.Thedeepgreencrystalswerealsoexaminedbyelementalanalysis,FT-IRandUVspectra,whichareinagreementwiththestructuralda-ta.
简介：AsimplespectrophotometricassayofH2O2andglucoseusingAgnanoparticleshasbeencarriedout.RelyingonthesynergisticeffectofH2O2reductionandultraviolet(UV)irradiation,Agnanoparticleswithenhancedabsorptionsignalsweresynthesized.H2O2servedasareducingagentintheAgnanoparticlesformationinwhichAg+wasreducedtoAg0byO2àgeneratedviathedecompositionofH2O2inalkalinemedia.Ontheotherhand,photoreductionofAg+toAg0underUVirradiationsalsocontributedtothenanoparticlesformation.ThesynthesizednanoparticleswerecharacterizedbyTEM,XPS,andXRD.TheproposedmethodcoulddetermineH2O2withconcentrationsrangingfrom5.010à7to6.010à5mol/L.Thedetectionlimitwasestimatedtobe2.010à7mol/L.SincetheconversionofglucosetogluconicacidcatalyzedbyglucoseoxidasewascompaniedwiththeformationofH2O2,thesensingprotocolhasbeensuccessfullyutilizedforthedeterminationofglucoseinhumanbloodsamples.Theresultswereingoodagreementwiththosedeterminedbyalocalhospital.Thiscolorimetricsensorthusholdsgreatpromisesinclinicalapplications.
简介：Thecopper(Ⅱ）complex[Cu3(nta)2(azpy)2(H2O2)]·6H2O(nta=nitrilotriacetate,azpy=4,4′-azobispyridine)hasbeensynthesizedandcharacterized.TheX-rayanalysisrevealsthattherearetwokindsofcopper(Ⅱ）coordinationenvironments.Cu(1)hasadistortedsquareplanesymmetryandCu(2)hasadistortedoctahedralsymmetry.Cu(1)islinkedtoCu(2)throughntaandboundtoCu(1C)byazpy,andCu(2)islinkedtoCu(2A)throughazpy,whichextendstotwo-dimensionalnetworkwithlargerhombus1.2nm×1.7nm.
简介：The2-Dheteronuclearcoordinationpolymer{[Ag4Fe2(SCN)12(H2O)2][(inaH)2(H2O)2]}n(1)(inaHistheabbreviationofprotonatedisonicotinicacid)withchemicalformulaC24H20Ag4Fe2N14O8S12hasbeensynthesizedandcharacterizedbysinglecrystalX-raydiffraction,elementalanalysisandIRspectroscopy.TheAgES2ringsconnecttwokindsofoctahedralgeometriesofFe(Ⅲ)ions,[Fe(NCS)6]^3-and[Fe(H2O)E(NCS)4]^-unitswithbridgingthiocyanateionsleadingto2-D[Ag4Fe2(SCN)12(H2O)2]^2-anionframework.Fourkindsofringsincludingtheunprecedentedthirty-twomemberedAg4Fe4(SCN)8ringssharecomersoredgesinthe2-Danionlayerstructure.AllthiocyanatescoordinatetothemetalionsaccordingtotheHSABprinciplewithNatomsbindingtotheFe(Ⅲ)ionsandwithSatomsbindingtoAg(I)ions.Pronoatedinacationsstabilizethelayerstructureascounterionsandhydrogenbondswereformedwithinthepronoatedinacationsdimerandbetweenthedimersandthelatticewaters.Crystaldata:Mr=1560.44,triclinic,P-↑1,a=0.76082(1)nm,b=0.9234nm,c=1.85611(4)nm,α=103.0170(10)°,β=93.7780(10)°,γ=97.4080(10)°,V=1.25385(3)nm^3,Z=1,μ(MoKα)=2.650mm^-1,Dc=2.067g·cm^-3,F(000)=758,R1=0.0412,wR2=0.1003.
简介：SodiumdithioniteinitiatedsulfinatodehalogenationofBrCF2CF2Risstudied.
简介：Thecanonicalandlocatizedmolecutarorbitersof[NCCuS2NoS2]2-clusterwerecalculatedbymeansofCNDOquantumchemistrymethod.Thentheenergyandpropertiesofcorrespondingchemicatbondswerediscussed,especially,Cu-Sb-NothreecenterconjugatedπbondsandNo-St-Noconjugatedπbondswereaccountedfor.
简介：ＮＯＶＥＬＯＸＩＤＡＴＩＯＮＯＦＨＥＸＡＢＥＮＺＹＬＨＥＸＡＡＺＡ－ＩＳＯＷＵＲＴＺＩＴＡＮＥＢＹＭｅ２ＣＨＮＯ２／ＣｕＣｌ／Ｐｙ／Ｏ２ＸｉａｏＰｅｉＧＵＡＮ；ＨｏｎｇＹＡＮ；ＪｉａｎＧｕａｎｇＳＵＮ；ＹｏｎｇＺｈｏｎｇＹＵ(ＳｃｈｏｌｏｆＣｈｅ?..
简介：Twooxo-vanadium(IV)complexes,[VO(C2O4)(2,2′-bipy)(H2O)]·C2H5OH(1)andVO(C2O4)(phen)(H2O)(2),where2,2′-bipy=2,2′-bipyridyl,phen=1,10-phenanthroline,weresynthesizedaspotentialfunctionalmodelsofvanadiumhaloperoxidases(VHPOs)inmixedsolventofethanolandwateratroomtemperature.Thecomplexeswerecharacterizedbyelementalanalysis,infrared(IR),UV-VisandX-raycrystallography.Structuralanalysesshowedthatvanadiumatomwascoordinatedbyaterminaloxygen,oneoxygenatomfromcoordinatedwater,twooxygenatomsfromthecarboxylategroupofoxalicacid,andtwonitrogenatoms(N1andN2)from2,2′-bipy/phen.Centralvanadiumatomsincomplexes1and2werebothinadistorted-octahedralenvironment,andsomeintermolecularhydrogenbondinglinkageswerealsoobservedineachcomplex.BrominationreactionactivityofthetwocomplexeswasevaluatedwithphenolredasorganicsubstrateinthepresenceofH2O2,Br-andphosphatebuffer,indicatingthattheycanbeconsideredasapotentialfunctionalmodelofVHPO.Inaddition,thermalanalysiswasalsoperformedanddiscussedindetail.
简介：Thecombinationofboth4,4′-bipyridine(4,4′-bipy)anddihydrogenphosphateanionligandswithcopper(Ⅱ)resultsintheformationofanovellayeredcompoundCu(4,4′-bipy)2(H2PO4)2(H2O)2.ThecrystalstructurecomprisesdiscreteneutralCu(4,4′-bipy)2(H2PO4)2(H2O)2units.Thecopperatom,locatedonthecrystallographictwofoldaxis,iscoordinatedwithtwonitrogenatomsofterminal4,4′-bipyligandsandtwowatermoleculesattheequatorialpositions,andtwodihydrogenphosphateoxygenatomsattheaxialpositions,forminganelongatedoctahedron.Thecomplexisatwo-dimensionaldistortedrhomboidalnetworkpossessingtwokindsofrhomboidswithdimensionsofca.1.6792nm×0.3203nmand1.2778nm×0.3198nm,respectively.Thetwo-dimensionalnetworksarestackedparallellyoneachotheralongc-axistogiveanextendedthree-dimensionalchannelnetworkwithaninterlayerdistanceofca.0.5030nm.Crystaldata:triclinic,spacegroupP-1,a=1.0253(2)nm,b=1.4501(3)nm,c=0.79715(16)nm,α=97.91(3)°,β=90.99(3)°,γ=85.54(3)°,V=1.1703(4)nm3,Z=2,R=0.0892,wR=0.2451.
简介：以β2肾上腺素受体（2β-AR）为模板,采用同源模建和分子动力学模拟构建了人类α1A-肾上腺素受体（α1A-AR）的三维结构模型,并利用PROCHECK,PROSA和WHAT-IF评估了模型的合理性.所得的结构采用分子对接程序Flexidock与激动剂去甲肾上腺素和拮抗剂西罗多辛分别进行对接,结果表明,2种配基具有相似的结合位点,配体可与同源模型的氨基酸残基Asp106,Ser188和Ser192产生氢键作用,进一步证实了模型的合理性.研究结果对于基于受体的α1-AR的激动剂和拮抗剂的药物开发具有理论指导意义.
简介：Thesolidaddofthefirstprotonatedzincoborophosphate,(H3O)Zn(H2O)2BP2O8·H2O(1),wassoventothermallysyn-thesizedbythereactionofZn(NO3)2·6H2OandH3BO3withH3PO4inamixedsolvent,andstructurallycharacterizedbysingle-ystalX-raydiffractionanalysis.ItcrystallizesinthehexagonalP6122,a=0.9604(4)nm,c=1.5297(6)nm,V=1.2218(8)nm^3,Dc=2.921g/cm^3,Z=6,F(000)=1080,μ=3.495mm^-1.Thestmchwefeaturesthatthetetrahedra-te-trahedrahdlcesinterconnectedbyoctahedraandstronghydro-gembondinteractionsformathree-dimensionalframework.Theprotonatedwatermoleculesarelocatedatuniquepositions.othercharacterizationsbyIRandthermalanalysisarealsode-scribed.
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![Two New Dicyanamide Coordination Polymers with Alternating Parallel Chains： {Mn（dmpz）[N（CN）<b style='color:red'>2</b>]<b style='color:red'>2</b>}<b style='color:red'>2</b> and {Cu（dmpz）[N（CN）<b style='color:red'>2</b>]<b style='color:red'>2</b>}<b style='color:red'>2</b>](/image/thesis0 "Two New Dicyanamide Coordination Polymers with Alternating Parallel Chains： {Mn（dmpz）[N（CN）<b style='color:red'>2</b>]<b style='color:red'>2</b>}<b style='color:red'>2</b> and {Cu（dmpz）[N（CN）<b style='color:red'>2</b>]<b style='color:red'>2</b>}<b style='color:red'>2</b>")
![CRYSTAL STRUCTURE OF DI - NITRATOBIS（ETHYLCAPROLACTAM）URANYL（Ⅱ） UO<b style='color:red'>2</b>[CH<b style='color:red'>2</b>（CH<b style='color:red'>2</b>）4CONC<b style='color:red'>2</b>H5]<b style='color:red'>2</b>（NO3）<b style='color:red'>2</b>](/image/thesis1 "CRYSTAL STRUCTURE OF DI - NITRATOBIS（ETHYLCAPROLACTAM）URANYL（Ⅱ） UO<b style='color:red'>2</b>[CH<b style='color:red'>2</b>（CH<b style='color:red'>2</b>）4CONC<b style='color:red'>2</b>H5]<b style='color:red'>2</b>（NO3）<b style='color:red'>2</b>")
![Structure of Tetra[β-（1,<b style='color:red'>2</b>,4-triazole-l-yl） propiophenone ] Dichloro NiCkel（Ⅱ） Solvate Hexahydrate Complex：[NiCl<b style='color:red'>2</b> （ C<b style='color:red'>2</b>H<b style='color:red'>2</b>N3CH<b style='color:red'>2</b>CH<b style='color:red'>2</b>-COPh） 4 ]·6H<b style='color:red'>2</b>O](/image/thesis3 "Structure of Tetra[β-（1,<b style='color:red'>2</b>,4-triazole-l-yl） propiophenone ] Dichloro NiCkel（Ⅱ） Solvate Hexahydrate Complex：[NiCl<b style='color:red'>2</b> （ C<b style='color:red'>2</b>H<b style='color:red'>2</b>N3CH<b style='color:red'>2</b>CH<b style='color:red'>2</b>-COPh） 4 ]·6H<b style='color:red'>2</b>O")
![Synthesis,Structure and Characterization of Two—dimensional Network Copper Complex [Cu3（nta）<b style='color:red'>2</b>（azpy）<b style='color:red'>2</b>（H<b style='color:red'>2</b>O）<b style='color:red'>2</b>]·6H<b style='color:red'>2</b>O](/image/thesis5 "Synthesis,Structure and Characterization of Two—dimensional Network Copper Complex [Cu3（nta）<b style='color:red'>2</b>（azpy）<b style='color:red'>2</b>（H<b style='color:red'>2</b>O）<b style='color:red'>2</b>]·6H<b style='color:red'>2</b>O")
![Synthesis and Crystal Structure of a Two-dimensional Silver（Ⅰ）-Iron（Ⅲ） Heteronuclear Coordination Polymer： {[Ag4Fe<b style='color:red'>2</b>（SCN）12（H<b style='color:red'>2</b>O）<b style='color:red'>2</b>] [（inaH）<b style='color:red'>2</b>（H<b style='color:red'>2</b>O）<b style='color:red'>2</b>]}n](/image/thesis6 "Synthesis and Crystal Structure of a Two-dimensional Silver（Ⅰ）-Iron（Ⅲ） Heteronuclear Coordination Polymer： {[Ag4Fe<b style='color:red'>2</b>（SCN）12（H<b style='color:red'>2</b>O）<b style='color:red'>2</b>] [（inaH）<b style='color:red'>2</b>（H<b style='color:red'>2</b>O）<b style='color:red'>2</b>]}n")
![LOCALIZED STUDIES ON ELECTRONIC STRUCTURE AND CHEMICAL BOND FOR [NCCuS<b style='color:red'>2</b>MoS<b style='color:red'>2</b>]<b style='color:red'>2</b>- CLUSTER](/image/thesis9 "LOCALIZED STUDIES ON ELECTRONIC STRUCTURE AND CHEMICAL BOND FOR [NCCuS<b style='color:red'>2</b>MoS<b style='color:red'>2</b>]<b style='color:red'>2</b>- CLUSTER")
![LDH-[PW7Mo3Cu<b style='color:red'>2</b>O38（H<b style='color:red'>2</b>O）<b style='color:red'>2</b>]（M=Fe<b style='color:red'>2</b>＋，Co<b style='color:red'>2</b>＋，Cu<b style='color:red'>2</b>＋，Ni<b style='color:red'>2</b>＋和Mn<b style='color:red'>2</b>＋）层状化合物的合成、表征及催化活性](/image/thesis10 "LDH-[PW7Mo3Cu<b style='color:red'>2</b>O38（H<b style='color:red'>2</b>O）<b style='color:red'>2</b>]（M=Fe<b style='color:red'>2</b>＋，Co<b style='color:red'>2</b>＋，Cu<b style='color:red'>2</b>＋，Ni<b style='color:red'>2</b>＋和Mn<b style='color:red'>2</b>＋）层状化合物的合成、表征及催化活性")
![三维超分子化合物[Ag<b style='color:red'>2</b>（tdpc）（bipy）<b style='color:red'>2</b>][Ag<b style='color:red'>2</b>（bipy）<b style='color:red'>2</b>（H<b style='color:red'>2</b>O）]·12H<b style='color:red'>2</b>O的合成和晶体结构](/image/thesis12 "三维超分子化合物[Ag<b style='color:red'>2</b>（tdpc）（bipy）<b style='color:red'>2</b>][Ag<b style='color:red'>2</b>（bipy）<b style='color:red'>2</b>（H<b style='color:red'>2</b>O）]·12H<b style='color:red'>2</b>O的合成和晶体结构")
![Vanadium Haloperoxidases Model Compounds： Synthesis, Structural Characterization and Mimic Catalytic Bromination Activity of [VO（C_<b style='color:red'>2</b>O_4）（<b style='color:red'>2</b>,<b style='color:red'>2</b>′-bipy）（H_<b style='color:red'>2</b>O）]·C_<b style='color:red'>2</b>H_5OH and VO（C_<b style='color:red'>2</b>O_4）（phen）（H_<b style='color:red'>2</b>O）](/image/thesis14 "Vanadium Haloperoxidases Model Compounds： Synthesis, Structural Characterization and Mimic Catalytic Bromination Activity of [VO（C_<b style='color:red'>2</b>O_4）（<b style='color:red'>2</b>,<b style='color:red'>2</b>′-bipy）（H_<b style='color:red'>2</b>O）]·C_<b style='color:red'>2</b>H_5OH and VO（C_<b style='color:red'>2</b>O_4）（phen）（H_<b style='color:red'>2</b>O）")
![茂金属配合物[<b style='color:red'>2</b>,5-（Me3Si）<b style='color:red'>2</b>MeC5H<b style='color:red'>2</b>FeI（CO）<b style='color:red'>2</b>]的电子结构研究](/image/thesis18 "茂金属配合物[<b style='color:red'>2</b>,5-（Me3Si）<b style='color:red'>2</b>MeC5H<b style='color:red'>2</b>FeI（CO）<b style='color:red'>2</b>]的电子结构研究")
