简介：HeteroatomM-ZSM-12zeolites(M=B,Al,Ge,Ga,Fe)arehydrothermallysynthesizedanditisprovedthattheheteroatomMisinvolvedintheframeworkofsynthesizedmolecularsievesbymeansofXRD,IRspectra.TheresultsofadsorptionanddiffusionexperimentsindicatethattheheteroatomMmodifiestheporevolume,specificsurfacearea,andthechannelofZSM-12molecularsieves.

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简介：利用杂化密度泛函方法B3LYP结合6-311＋＋g（2df,2p）基组研究了（H2O）m（HBr）n（m＋n≤4）混合团簇的结构及红外光谱.确定了团簇的稳定结构以及键能,发现分子间以红移氢键的形式结合形成混合团簇,且H2O分子个数为3时HBr发生解离.理论模拟了稳定结构的红外光谱,并分析了红外光谱主要吸收峰所对应的振动模式.通过自然键轨道（NBO）分析发现了红移氢键是由质子供体与质子受体间的超共轭作用决定的.

简介：Bytheadditionalreactionofbinuclearcompounds(Me4N)2M2S4(TDT)2(M=Mo,W;H2TDT=H2CH3C6H3S2)withmononuclearcuprouscomplex,twonewM-Cu-SclustersMo2Cu2S4(TDT)2-(PPh3)2·CH3CH2OH(1)andW2Cu2S4(TDT)2(PPh3)2·0.5CH3CH2OH-0.5H2O(2)havebeenpreparedandcharacterizedbyIR,UV-Vis,31PNMRspectroscopy,cyclicvoltammetryandsinglecrystalX-raystructureanalysis.BothcompoundscrystallizeinspacegroupP21/nwithlatticeparametersa=1.0956(3),b=2.2072(3),c=2.4340(3)nm,β=100.36(2)°,V=5.790(3)nm3andZ=4for1anda=1.0965(9),b=2.2135(3),c=2.4317(4)nm,β=99.63(8)°,V=5.819(8)nm3andZ=4for2.Bothmolecularstructurescontainacubane-likeclustercore[M2Cu2S4](M=Mo,W)andtheirskeletonsarealmostthesameexceptforMatoms.Thesyntheses,structuresandspectrumcharacterizationsofthesetwoclustersarediscussed.Thethird-ordernonlinearoptical(NLO)propertyofthetwoclusterswasstudiedbythetechniqueofforwarddegeneratefour

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简介：采用UMP2/6-311＋G（3df）方法研究了一系列化合物M_（n＋1）F_n（n=1,2;M=Na,K）体系的几何构型及非线性光学性质（NLO）.结果表明：这些体系均为超价化合物,均拥有较大的第一超极化率（β_0）.尤其是Na_3F_2体系中结构2c的β_0值为29.16×10~（-49）C~3·m~3·J~（-2）,是已知超价化合物Li_3F_2的2c结构的β_0值2.22×10~（-49）C~3·m~3·J~（-2）的13.1倍.

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简介：Threenewcomplexes[Ni(H2L)][Fe(CN)5(NO)]2·6H2O(1),[Ni(H2L)][Fe(CN)5(NO)]2·4H2O(2)and[Cu(H2L)][Fe-(CN)5(NO)]2·4H2O(3)(L=3,10-bis(2-aminoethyl)-1,3,5,8,10,12-hexaazacyotetradecane)arepreparedandcharacter-izedbyIR,elementalanalysesandsingle-crystalX-rayanaly-ses,indicatingthattheyarethefirstexamplesoftrinurlearni-troprnsside-bridgedMFe2(M=CuandHi)complexes.Inthethreecomplexes,thecentralmetalatoms(M)areallsix-coor-dinatedbythenitrogenatomsfromthemacroeyclicligandandtwocyano-bridgesatthetrans-positionstoformdistortedocta-hedralconfigurations.TheaxialN—M—NlinkageisnearlyverticaltotheequatorialplanedefinedbyfourcoordinatingNatomsofmcroeyclicligand.TheC≡N—Nibondangleof172.6°incompleox1isapparentlylargerthanthoseincom-plexes2and3(152.57°and136.37°,respectively).Thethreecomplexesareallconnectedbyhydrogenbondsinto3Dnet-works.Thisstudyshowsthatthecyano-bridgedtrinuclearspeciescouldbegeneratedviathecontrolofthechargeofthebuildingblocks.

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简介：利用电介质的平均能带模型计算了PrBa2Cu3O7的化学键参数，得到Cu(1)-O键的人价性为0．41，Cu(2)－O键的平均共价性为0．28，应用由共价性和要化率定义的化学环境因子计算了^57Fe在PrBa2Cu3O7中的Mossbauer同质异能位移，确定了^57Fe在PrBa2Cu3O7中的价态和占位情况。

简介：Theoptimalconditionsforthecomplexationreactionofmeso-tetra(3-methoxy-4-hy-droxyphenyl)porphineT(3-M-4HP)Pwithplatinumandrhodiumarepresented.Beer’sLawisobeyedwhentheconcentrationofrhodiumisintherangeof0.45-1.15μg/25mL.Themolarabsorptivityofrhodiumwasfoundtobe1.99×106L·mol-1·cm-1at460nm.ThevalueofεPtwasfoundtobe6.28×105L·mol-1·cm-1bylinearregressionmethod.TheKcoefficientmethodandcompensatingcoefficientwereusedtodetermineplatinumandrhodiumsimultaneoulywithoutremovalormaskingoftheinterferentsinthesample.Theresultsforthedeterminationofplatinumandrhodiuminthemixedsolutionofplatinumandrhodiumaresatisfactory.

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：Thetitlecomplex[NH_3CH_2CH(NH_2)CH_3]_2[M(Ⅵ)O_2(OC_6H_4O)_2](M=Mo_(0.6)W_(0.4))wassynthesizedviaasimplesolution-phasechemicalroute.ThedeterminationofsinglecrystalX-raydiffractionrevealedthatthetitlecompoundiscrystallizedinamonoclinicsystemwithP2(1)/nspacegroup,a=1.0913(10)nm,b=1.0442(10)nm,c=1.8842(19)nm,α=90°,β=96.530(17)°,γ=90°,Z=4,andV=2.133(4)nm3.Themononuclearanionicunit[M(Ⅵ)O2(OC6H4O)2]2-displayschiralpseudo-octahedral[MO_6]coordinationgeometryandislinkedbychiralcationsviahydrogenbondandπ…πstackinginteraction.Thetransmissionelectronmicroscopyimagesshowthatthetitlecomplexiscomprisedofnano-particleswithdiametersrangingfrom20to50nm.TheNMRstudyshowsthe1Hdownfieldchemicalshiftsof[NH_3CHaHbCH(NH_2)CH_3]+cationsinthetitlecomplexwhenitismixedwithadenosine-triphosphate(ATP),andthechemicalshiftdifferencebetweenHaandHbisincreasedgreatly,andmostofthecatecholateligandsdissociatefromthecentralmetalatoms.TheDNAcleavageactivityexperimentrevealsthatDNAcleavagepromotedbythetitlecomplexislowerthanthatbyNa_2MoO_4whichpossessesantitumorpro-perty,buthigherthanthatbyNa_2WO_4.

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：借助密度泛函理论，用B3LYP和BP86方法，对一系列潜在的新型高能密度材料分子H2N5MN5H2（M=Be，Mg，Ca，Zn，和Cd）进行了理论预测研究．结果表明，这些材料分子都非常稳定，不容易分解，其中H2N5MN5H2最稳定．金属离子的配位作用对化合物的稳定起了重要作用．配体H2N5也因从金属M获得一个电子变成H2N^-离子而变得更稳定．

简介：合成了三价态过渡金属取代的钨硅杂多配合物αＳｉＷ１１Ｍｘ－（Ｍ＝ＭｎⅢ、ＦｅⅢ、ＣｏⅢ）的Ｋ（或Ｃｓ）盐，通过元素分析、红外、紫外、可见光谱、循环伏安等手段进行了表征．研究了配合物的热稳定性、水溶液中的酸碱稳定性、催化活性以及磁性，常温和变温（８２Ｋ～２７２Ｋ）磁化率数据表明配合物具有顺磁性特征．

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：Anumberofnaphthalenedonorcompoundsthatpossessanadamantanaminebindingmoietyandan(OCH2CH2)n(nn1,2,3,4,6,8)spacerweresynthesized.Thefluorescencequenchingbetweenthesedonorsubstratesandmono-6-O-p-nitrobenzoyl-β-cyclodextrin(pNBCD)andmono-6-O-m-nitrobenzoyl-β-cyclodextrin(mNBCD)wasstudiedindetail.Itwasfoundthatveryefficientfluorescencequenchingcouldoccurinthesesupramolecularsystems.Thisquenchingwasattributedtothephotoinducedelectrontransferinsidethesupramolecularassemblybetweenthenaphthalenedonorsandcyclodextrinacceptors.DetailedStern-VolmerconstantsweremeasuredandtheywerepartitionedintodynamicStern-Volmerquenchingconstantsandstaticbindingconstants.Itwasdemonstratedthatthebindingconstantsbetweenallthenaphthalenecompoundsandcyclodextrinsarethesameastheypossessthesamebindingsite,i.e.,adamantanamine.