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474 个结果
  • 简介:采用自洽场离散变分Xa(SCC-DV-Xa)方法对纯V2O5及夹层V2O5的能带结构、态密度、键强度、电子集居数等进行了研究.结果表明,Li+引入V2O2层间的最佳位置是在双键氧之下(或之上),且靠近层的中心位置,此时它与周围原子间的作用力非常微弱,并且材料的导电性增强,使夹层复合材料Li+注入/脱出具有很好的可逆性和较好的光学性质.

  • 标签: PEO 夹层复合材料 掺杂位置 电子结构 五氧化二钒 锂离子
  • 简介:Anewcompoundbasedonpolyoxovanadate[{Ni(en)2}2Sb8V14O42]·5.5H2O(en=ethylenediamine)(1)wassynthesisedhydrothermallyasblackrhombuscrystals.Compound1crystallizedinthemonoclinicsystemwithspacegroupP21/n,Z=4,a=1.46953(9)nm,b=1.28623(8)nm,c=1.76008(11)nm,β=105.7230(10)°.Intheasymmetricunit,cluster{Sb8V14O42}canbeconsideredasanSbderivativeofthe{V18O42}unit.Each{Sb8V14O42}clusterasabuildingblockinterconnectedtofourotherneighboringunitsby{Ni(en)2}bridginggroupswhicharelinkedthroughtheterminaloxygenatomsofthepolyoxoanions,formingatwodimensionalnetwork.

  • 标签: 中文 水热合成 复合物 二维 晶体
  • 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.

  • 标签: 过氧化物酶 模型化合物 结构表征 溴化反应 氧钒 仿生催化
  • 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: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: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.

  • 标签: (H3O)Zn(H2O)2BP2O8·H2O 合成 结构 质子化 螺旋带状物 硼磷酸锌化合物
  • 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.

  • 标签: belongs crystallized STIRRING tetra slightly SUBSTITUTION
  • 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
  • 简介:Li4Ti5O12(LTO)/carbonnanotubes(CNTs)compositematerialissynthesizedbasedonasolid-statemethodbysand-milling,spray-dryingandcalciningat8508CunderN2flow.TheLTO/CNTssampleswith1wt%and3wt%weightratioofCNTsadditionandthepristineLTOsampleareprepared.TherateperformanceandthethermalstabilityofthesesamplesareinvestigatedbasedonLiMn2O4(LMO)/LTOfull-cell.TheresultsshowthattheweightratioofCNTsadditionhasdistincteffectonLTOperformances.ThecompositematerialsofLTOcompositedCNTshavebetterperformanceathigh-rateduetotheintercalationenhancementbyconductivenetworkofCNTs.Atsecond,theoverchargingtemperatureresponseofthecell’ssurfacewith1wt%CNTsadditionisthelowest.Theparticlesizedistributionismeasuredandthemostuniformparticlesareobtainedwith1wt%CNTsaddition.ThistrendcouldexplainthatthemediumquantityofCNTsisoptimaltoimprovetheheatandmasstransferandpreventtheproblemsofcrystallitegrowinginterferenceandaggregationduringthecalcinationprocess.

  • 标签: 下线 服务 迁移
  • 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.

  • 标签: 银纳米粒子 葡萄糖利用 过氧化氢 H2O2 UV 分光光度测定法
  • 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
  • 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:Tetrabutylammoniumorpotassiumsaltsoforganometalllicderivativesoflacunarypolyanion(RM)3P2W15O59^n-(RM=CpTi,CpZr,C4H7O2SnorC5H9O2Sn)havebeenpreparedandstructurallycharacterizedbyelementalanalysis,IR,UV-Vis,^1HNMRand^183WNMRspectroscopies.Thetitlecomplexesexhibitantitumoractivityinvitro.

  • 标签: 抗癌抗菌素 抗癌活性 合成 结构 多氧钨酸盐
  • 简介:Thecrystalandmolecularstructuresof[(C3H7O)2PS2]2(CCDCNo.217201)weredeterminedbymeansofX-raycrystallography.ItcrystallizedinatriclinicsystemwithspacegroupP1^-andlatticeparametersa=0.82794(3)nm,b=0.84764(2)nm,c=0.85034(3)nm,α=97.78(3)°β=110.77(3)°,γ=94.95(3)°,V=0.54701(9)nm^3,Z=1.Inthismolecule,thetwodiisopropyldithiophosphategroups,[(C3H7O)2PS2]2,whichareparalleltoeachother,arelinkedbyanS--Sbondandthereexistinversioncentersinthemolecule,Inthestructure,theP=Sbondsinthetwodithiophosphateunitsaretrans-orientedtoeachother.

  • 标签: X射线结晶学 二烃基二硫代磷酸盐 中心对称 2 晶体结构 O'-二异丙基二硫代磷酸盐
  • 简介:以4-[(8-羟基-5-喹啉)偶氮]-苯磺酸与氯化钴为原料,采用溶剂热法通过原位反应合成{[Co(5-氨基-8-羟基喹啉)_2]·H_2O}_n,并通过X-射线单晶衍射方法确定了该配合物的晶体结构.结构分析表明:标题配合物属于斜方晶系,Pbcn空间群,晶胞参数a=1.321(2)nm,b=0.811(2)nm,c=1.511(2)nm,α=β=γ=90.00°,V=1.619(3)nm~3,Z=4,R_1=0.0516,wR_2=0.1025.配合物中存在ππ堆积相互作用和氢键作用,将配合物连接形成三维超分子网络结构.

  • 标签: Co(Ⅱ)配合物 氢键 π…π堆积 超分子
  • 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.

  • 标签: 合成 结构 二(次氮基三乙酸酯)二(偶二嘧啶酰胺)二水三铜络合物
  • 简介:Theneworganic-inorganiccompound,[C_6H_7N_2O_2]_3TeCl_5·2Clwassynthesizedanditsstructurewasdeterminedatroomtemperatureinthetriclinicsystem(P~-1)withthefollowingparameters:a=10.5330(11)?,b=10.6663(11)?,c=15.9751(16)?,α=82.090(2)°,β=71.193(2)°,γ=68.284(2)°andZ=2.ThefinalcycleofrefinementledtoR=0.057andRw=0.149.ThecrystalstructurewasstabilizedbyanextensivenetworkofN--H···Clandnon-classicalC--H···Clhydrogenbondsbetweenthecationandtheanionicgroup.Severalthermalanalysistechniquessuchasthermogravimetricanalysis,differentialscanningcalorimetricanalysisandevolvedgasanalysiswereused.Weusedisoconversionalkineticsmethodstodeterminethekineticsparameters.Weobservethatthedecompositionof[C_6H_7N_2O_2]_3TeCl_5·2Clentailstheformationhydrochloricacidofnitroanilineasvolatiles.Theinfraredspectrawererecordedinthe4000–400cm~(-1)frequencyregion.TheRamanspectrawererecordedintheexternalregionoftheanionicsublatticevibration50–1500cm~(-1).TheopticalbandgapwascalculatedfromtheUV-VisabsorbancespectrausingclassicalTaucrelationwhichwasfoundtobe3.12and3.67eV.

  • 标签: 结构分析 光学性质 合成 化合物 紫外-可见吸收光谱 差示扫描量热分析