简介：ThespinelLiMn2O4-x(SO4)xcompoundcathodematerialsweresynthesizedbysolid-statereactionofthecalculatedamountsofLiOH·H2O,MnO2andMnSO4.Theresultsoftheelectrochemicaltestdemonstratedthatthesematerialsexhbitedexcellentelectrochemicalproperties.Thehighestreversiblecapacityoftheseseriesofcathodematerialswas-120mAh/g,andafter50cycles,thisreversiblecapacitywasstillaround116mAh/gwithnearly100%reversibleefficiency,whichrevealedthatdopedsulfateioncouldimprovethestructuralstabilityofspinel.

简介：到HOCN的HNCO的反应，到HSCN的HNCS和到HSeCN的HNCSe在MP2/6-311++G被学习了(2df，pd)//B3LYP/6-311++G(2df，pd)水平。反应物，转变状态和产品的几何学被优化了，转变状态的几何学第一次被报导。HNCO和HNCS容易被检测而不是HOCN和HSCN的原因被解释了。HNCSe将更容易比HSeCN被检测，这被预言。在反应的化学契约的破裂和形成被电子密度的拓扑的分析方法讨论了。在反应有二种结构转变状态(圣)的计算结果表演学习了。

简介：运用离散变分Ｘα方法对双核金属酞菁(Ｍ＝Ｖ２＋、Ｃｒ２＋、Ｍｎ２＋、Ｆｅ２＋、Ｃｏ２＋、Ｎｉ２＋、Ｃｕ２＋、Ｚｎ２＋等)系列化合物进行了量子化学研究，得到了其费米能级。总态密度、前线轨道布居等，讨论了它们的催化活性。

简介：介绍了在软Ｘ－射线显微术研究领域中有重要应用的Ｓｉ３Ｎ４薄膜窗口的实验室制作方法，并形成一套独特制备工艺，Ｓｉ３Ｎ４薄膜窗口的研制成功推动了我国软Ｘ射线显微术研究的发展。

简介：Auranylcompound,K4UO2（CO3）3hasbeencharacterizedbypowderX-raydiffractionmethod.M.W.=606.46,monoclinic,C2/c（No.15）,a=1.0240（7）,b=0.9198（4）,c=1.2222（12）nm,β=95.12（4）°,V=1.1466（5）nm3,Z=4,Dm=3.468g/cm3,Dc=3.513g/cm,λ（CuKα1）=O.1540598nm,T=298K.ThestructurewassolvedbyheavyatommethodandFouriersynthesis,andrefinedbyfull-matrixleast-squaresmethodtoR=0.1185for275reflections.Theuranium（Ⅵ）atomisinaneight-coordinatedistortedhexagonal-bipyramidalenvironmentwithcreasyfanshape.Thelinearuranylgroupapproachestoperpendiculartotheequatorialplaneinwhichthreecarbonategroupsarechelated.U（Ⅵ）hastwolinearoxygenatomsclosertoit（U-O=0.1767（5）nm）thansixotherneighbours（U-Orangingfrom0.2516to0.2568nm）.Thedistancesbetweencarbonatomsanduncoordinatedoxygenatomsare0.122（1）and0.123（1）nm,whicharedistinctlydifferentfromthosebetweencarbonandcoordinatedoxygenatoms（mean0.134（6）nm）.Thisfactrevealsthenon-eq-uivalenceofoneoxygenatomtotheothertwoineachcarbonate.InK4UO2（CO3）3,theO-Odis-tancefortheadjacentcarbonategroupsis0.2794（4）nmapproachingtothesumofVanderWaalsradiioftwooxygenatoms.TheK-Odistancesvarybetween0.2667and0.3131nm,andeachanionisimmediatelysurroundedbysixpotassiumions,onlyfourofwhichcanbeconsideredtobelongtothesamestructuralformulaunit,andtheyaresymmetricallylocatedaboveandbelowtheequatorialplane.

简介：应用量子化学ＤＶＸα方法对钌系氰氯络合物进行了系统的理论计算和解析，确定了相应的稳定几何形态和微观电子结构，为合成、应用和深入研究它们的性能提供了重要的理论依据．

简介：AnovelcrystalcharacterizationinstrumenthasbeenbuiltupinwhichacombinationofX-raymultiplediffractionandX-raytopographyisappliedtoenablingthecross-correlationbetweenmicro-crystallographicsymmetryanditsspatialdependenceinrelationtolatticedefects.Thisfacilityisusedtoexamine,inaselfconsistentmanner,growthsector-dependantchangestoboththecrystallographicstructureandthelatticedefectsassociatedwiththeactionofhabit-modifyingadditivesinanumberofrepresentativecrystalgrowthsystems.Inaddition,thenewinstrumentcanbeusedtoprobemicro-crystallographicaspects(suchasdistortiontocrystalsymmetry)andrelatetheseinaspatiallyresolvedmannertothecrystaldefectstructureincrystalsdopedwithknownhabitmodifiers.

简介：有壳核心结构的polystyrene/Fe3O4的合成nanoparticles在三重氢核X-100和SDBS的混合系统被准备。合成nanoparticles的壳被Fe3O4nanoparticles被聚苯乙烯和核心形成。Fe3O4nanoparticles的直径是大约10nm和合成nanoparticles25-35nm的。XRD系列和FTIR系列证明与Fe3O4nanoparticles聚苯乙烯包是成功的。

简介：Aseriesoftitlecompoundsaswellastheirprecursorsweresynthesizedbyprecursorroute.TheirPXRDpatternswerecharacterizedwithZrW2O8orZrMo2O8modelbyRietveldmethod.Thethermalcontractionsofthecompoundsweredeterminedaccordingtothevariable-temperaturePXRDdataandNTEcoefficientswerepresented.Thetwo-phasemixtureofZrW0.4Mo1.6O8wasalsoanalyzedindividually.

简介：ThehydrolysisofcephanoneinTritonX-100micelleandTritonX-100/n-C5H11OH/H2O(O/W)microemulsionwerestudiedbymeansofUV-Visabsorptionspectroscopy.Theresultsshowthatcomparedwithwater,TritonX-100micelleandTritonX-100/n-C5H11OH/H2O(O/W)microemulsioncaninhibitthehydrolysisofcephanone.TheinhibitioneffectsofTritonX-100micelleandTritonX-100/n-C5H11OH/H2O(O/W)microemulsiononthehydrolysisofcephanonearerelatedtothelocationofcephanoneintheinterphasesofTritonX-100micellesandTritonX-100/n-C5H11OH/H2O(O/W)microemulsiondroplets.

简介：Twoseriesofmixedoxides,CoAlMandMgAlM(M=Cr,Mn,Fe,Co,Ni,Cu),werepreparedbycalciningtheircorrespondinghydrotalcite-likecompounds(HTLc).TheratioofMg:Al:M(orCo:Al:M)was3:1:1.ThecatalyticactivityofallsamplesforthereactionofNO+COwasinvestigated.TheresultsshowedthattheactivityofCoAlMwasmuchhigherthanthatofMgAlM.ThestructureandthepropertyofredoxwerecharacterizedbyXRDandH2-TPR.TheresultsindicatedthatonlyMgOphasewasobservedaftercalciningMgAlMhydrotalcites,andthetransitionmetalsbecamemorestable.Thespinel-likephaseappearedinallofCoAlMsamplesafterthecalcination,andthetransitionmetalswerechangedtobemoreactive,andeasilyreduced.TheactivitiesofthreeseriesofmixedoxidesCoAlCuobtainedfromdifferentpreparationmethods,differentratioofCo:Al:Cuandatdifferentcalcinationtemperatures,werestudiedindetailforproposingthemechanismofreaction.TheabilityofadsorptionofNOandCO

简介：采用密度泛函方法(B3LYP)优化了MX2(AsH3)2[M=Pd;X=Cl(1),Br(2),I(3)和M=Pt;X=Cl(4),Br(5),I(6)]的基态结构,得到的几何参数与实验结果符合.以基态几何为基础,将TD-DFT方法用于计算标题配合物的电子吸收光谱.研究结果表明,金属的dx2-y2与配体所组成的反键轨道为LUMO轨道,从而该类配合物具有d-d跃迁属性的吸收带;在多数跃迁过程中,配体也有较大的贡献.

简介：提出了一种求解离子晶体等价格点的单粒子离子Dirac方程方法，确定离子晶体的点电荷电量。利用阴阳离子上分配的价电子数之比，给出了计算离子晶体化学键性质的关单式计算了MX（M=Li、Na、K、Rb、X=F、Cl、Br、I）系列晶体点电产电量值和化学键性质，得到了比较好的结果

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：

简介：本文在HMO理论基础上加以改进,从而模拟计算了苯质子化反应的位能面,得到和由SCFMO计算相似的结果,通过计算得到了不同取代苯衍生物的质子亲合势与取代基的Hammett常数σ~+以及π电子超离域度之间的线性关系。

简介：采用Gaussian-98程序进行,在HF/6-31G(d),B3LYP/6-31G(d)和MP2/6-31G(d)水平下优化分子结构并寻找过渡态,对于MP2/6-31G(d)结果在QCISD(T,E4T),MP4/6-311+G(d,p),MP4/6-311+G(2df,p)水平下重新计算能级.并用内禀反应坐标(IRC)法研究了N2O22-和亚硝酸HONO的异构化反应机理.