简介：Anewμ3-Otriiron（Ⅲ）complex[Fe3O（OBz）6（CH3OH）3]（NO3）（CH3OH）2（HOBZ=benzoicacid）hasbeensynthesized,itsstructurehasbeendeterminedandvariabletemperaturemagneticsusceptilityhasalsobeenmeasured.Inthemolecule,threeironatomsformedanequilateraltrianglewithu3-Oincenter.ThefittingtothemagneticsusceptibilityshowedthatanintramolecularantiferromagneticexchangeinteractionoccurredbetweenironatomswithJ=-25.51cm-1,andaweakerintermolecularantiferromagneticexchangeinteractionoccurredwithzJ’=-2.30cm-1.
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：InthispaperweusedMOF-5andCu3(BTC)2toseparateCO2/CH4andCH4/N2mixturesunderdynamicconditions.Bothmaterialsweresynthesizedandpelletized,thusallowingforameaningfulcharacterizationinviewofprocessscale-up.ThematerialswerecharacterizedbyX-raydiffraction(XRD)andscanningelectronmicroscopy(SEM).Byperformingbreakthroughexperiments,wefoundthatCu3(BTC)2separatedCO2/CH4slightlybetterthanMOF-5.BecausethecrystalstructureofCu3(BTC)2includesunsaturatedaccessiblemetalsitesformedviadehydration,itpredominantlyinteractedwithCO2moleculesandmoreeasilycapturedthem.Conversely,MOF-5withasuitableporesizeseparatedCH4/N2moreefficientlyinourbreakthroughtest.
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简介：采用密度泛函B3LYP/6-311G（d,p）方法对CH3F与C2H3的反应体系进行了理论研究,获得了反应的势能面信息及可能的微观机理.在QCISD（T）/6-311＋＋G（d,p）水平上精确计算了各反应物种的单点能.结果表明,除抽提氢反应外,标题反应还存在抽提氟（R1）、消氟化氢（R2）、消氢（R3）和自由基形成（R4）四类反应.在QCISD（T）/6-311＋＋G（d,p）//B3LYP/6-311G（d,p）水平上,R1,R2,R3和R4反应的能垒分别是163.9,152.2,209.8和224.2kJ·mol-1,相应反应能为-56.6,-164.3,-2.7和-156.0kJ·mol-1,所有反应均放热,为热力学允许的反应.
简介：为了提高产品质量，保证对重要生产过程的控制，现代化生产工艺对过程监控系统的要求越来越高．一些与产品质量紧密相关的过程参数需要严格加以控制。以人工神经网络为代表的软测量技术可以容易测得一些相关辅助变量，通过建立一定的数学模型和相应的算法解算，以达到快速、准确地预测所要监测重要参数的目的。
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：用Co2（CO）8与CH3CSNH2反应制得产物Ⅰ，又用Na2Fe（CO）4与Ⅰ反应制得产物Ⅱ（Ⅰ：Co3（μ3－S）（CO）7（CH3CSNH），Ⅱ：Co2Fe（μ3-S）（CO）7（CH3CSNH）．通过元素分析。IR、UV、1HNMR、MS表征并用X射线衍射法测得Ⅱ的单晶结构.该簇合物属三斜晶系、PT空间群，晶胞参数：a=0．9203（1），b=1．1296（2），c=1.1425（2）nm；α=116．40°（2），β＝101．92°（2），γ＝92．58°（1）；z＝2，V=1．2162nm3，Dc＝1．698cm3，μ＝21．89cm-1.结构分析表明，Co2FeS构三角锥分子骨架，所有CO均为端基配体，S1为面桥基配体，CH3CSNH为双齿配体，与Co、Fe形成五元环结构．
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：采用直接动力学的方法，对多通道反应体系Br＋CH3S（O）CH3进行了理论研究．在BH＆H-LYP／6-311G（2d，2p）水平下获得了优化几何构型、频率及最小能量路径（MEP），能量信息的进一步确认在MC-QCISD（单点）水平下完成．利用正则变分过渡态理论，结合小曲率隧道效应校正（CVT／SCT）方法计算了该反应的两个可行的反应通道在200K～2000K温度范围内的速率常数．在整个反应区间内，生成HBr的反应通道与生成CHa的反应通道存在着竞争，前者是主反应通道，后者是次反应通道．变分效应和小曲率隧道效应对反应速率常数的计算影响都很小．理论计算得到的两个反应通道的反应速率常数与实验值符合得很好．
简介：采用CBS-QB3方法构建了丙烯酸甲酯（CH_2=CHCOOCH_3）与O_3反应体系的势能剖面并在此基础上利用经典过渡态理论（TST）和Wigner矫正模型计算了标题反应在200K～1200K温度区间内的速率常数kTST/W.研究结果表明,CH_2=CHCOOCH）3与O）3反应首先经过渡态生成一个稳定的五元环中间体,然后按断键位置不同,分别生成产物P1（CH_3OCOCHO＋CH_2O_2）和P2（CH）3OCOCHOO＋HCHO）.此外,速率常数结果显示,在计算温度范围内,标题反应速率常数呈正温度系数效应.294K时,CH_2=CHCOOCH_3与O_3反应速率常数为1.76×10^（-18）cm^3·molecule^（-1）·s^（-1）,与所测实验值（0.95±0.07）×10^（-18）cm^3·molecule^（-1）·s^（-1）非常接近.
简介：Inthispaper,weuseamethodinordertofindexactexplicittravelingsolutionsinthesubspaceofthephasespaceforCH2equations.Thekeyideaisremovingacoupledrelationforthegivensystemsothatthenewsystemscanbesolved.Theexistenceofsolitarywavesolutionsisobtained.Itisshownthatbifurcationtheoryofdynamicalsystemsprovidesapowerfulmathematicaltoolforsolvingagreatmanynonlinearpartialdifferentialequationsinmathematicalphysics.
简介：Nanostructuredγ-Al2O3withhighsurfaceareaandmesoporousstructurewassynthesizedbysol-gelmethodandemployedascatalystsupportfornickelcatalystsinmethanereformingwithcarbondioxide.ThepreparedsampleswerecharacterizedbyXRD,N2adsorption-desorption,TPR,TPO,TPH,NH3-TPDandSEMtechniques.TheBETanalysisshowedahighsurfaceareaof204m2g-1andanarrowpore-sizedistributioncenteredatadiameterof5.5nmforcatalystsupport.TheBETresultsrevealedthatadditionoflanthanumoxidetoaluminumoxidedecreasedthespecificsurfacearea.Inaddition,TPRresultsshowedthatadditionoflanthanumoxideincreasedthereducibilityofnickelcatalyst.Thecatalyticevaluationresultsshowedanincreaseinmethaneconversionwithincreasinglanthanumoxideto3mol%andfurtherincreaseinlanthanumcontentdecreasedthecatalyticactivity.TPOanalysisrevealedthatthecokedepositiondecreasedwithincreasinglanthanumoxideto3mol%.SEMandTPHanalysesconfirmedtheformationofwhiskertypecarbonoverthespentcatalysts.AdditionofsteamandO2todryreformingfeedincreasedthemethaneconversionandledtocarbonfreeoperationincombinedprocesses.
简介：本文探讨（CH3Li）4中键的作用,通过计算,发现（CH3Li）4分子的面甲基结构比顶甲基结构要稳定;指出Li—Li间的成键作用相当强,约为Li2分子中键作用的40%左右,估计（CH3Li）4中的J7Li-6Li值约为1Hz。
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![The structure and magnetic properties of μ<b style='color:red'>3</b>-oxotriiron（Ⅲ） complex [Fe<b style='color:red'>3</b>O（OBz）6（<b style='color:red'>CH</b><b style='color:red'>3</b>OH）<b style='color:red'>3</b>]（NO<b style='color:red'>3</b>）（<b style='color:red'>CH</b><b style='color:red'>3</b>OH）<b style='color:red'>2</b>](/image/thesis1 "The structure and magnetic properties of μ<b style='color:red'>3</b>-oxotriiron（Ⅲ） complex [Fe<b style='color:red'>3</b>O（OBz）6（<b style='color:red'>CH</b><b style='color:red'>3</b>OH）<b style='color:red'>3</b>]（NO<b style='color:red'>3</b>）（<b style='color:red'>CH</b><b style='color:red'>3</b>OH）<b style='color:red'>2</b>")
![CRYSTAL STRUCTURE OF DI - NITRATOBIS（ETHYLCAPROLACTAM）URANYL（Ⅱ） UO<b style='color:red'>2</b>[<b style='color:red'>CH</b><b style='color:red'>2</b>（<b style='color:red'>CH</b><b style='color:red'>2</b>）4CONC<b style='color:red'>2</b>H5]<b style='color:red'>2</b>（NO<b style='color:red'>3</b>）<b style='color:red'>2</b>](/image/thesis2 "CRYSTAL STRUCTURE OF DI - NITRATOBIS（ETHYLCAPROLACTAM）URANYL（Ⅱ） UO<b style='color:red'>2</b>[<b style='color:red'>CH</b><b style='color:red'>2</b>（<b style='color:red'>CH</b><b style='color:red'>2</b>）4CONC<b style='color:red'>2</b>H5]<b style='color:red'>2</b>（NO<b style='color:red'>3</b>）<b style='color:red'>2</b>")
![Crystal Structure, Nano-particle Morphology and Interaction with ATP of [ NH<b style='color:red'>3</b> <b style='color:red'>CH</b><b style='color:red'>2</b> <b style='color:red'>CH</b>（ NH<b style='color:red'>2</b> ） <b style='color:red'>CH</b><b style='color:red'>3</b> ]<b style='color:red'>2</b> [ M（ Ⅵ ） O<b style='color:red'>2</b> （ OC6 H4 O）<b style='color:red'>2</b> ] （M = Mo0. 6 W0. 4 ） and Its Activity to Promote DNA Cleavage](/image/thesis7 "Crystal Structure, Nano-particle Morphology and Interaction with ATP of [ NH<b style='color:red'>3</b> <b style='color:red'>CH</b><b style='color:red'>2</b> <b style='color:red'>CH</b>（ NH<b style='color:red'>2</b> ） <b style='color:red'>CH</b><b style='color:red'>3</b> ]<b style='color:red'>2</b> [ M（ Ⅵ ） O<b style='color:red'>2</b> （ OC6 H4 O）<b style='color:red'>2</b> ] （M = Mo0. 6 W0. 4 ） and Its Activity to Promote DNA Cleavage")
![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>N<b style='color:red'>3</b><b style='color:red'>CH</b><b style='color:red'>2</b><b style='color:red'>CH</b><b style='color:red'>2</b>-COPh） 4 ]·6H<b style='color:red'>2</b>O](/image/thesis9 "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>N<b style='color:red'>3</b><b style='color:red'>CH</b><b style='color:red'>2</b><b style='color:red'>CH</b><b style='color:red'>2</b>-COPh） 4 ]·6H<b style='color:red'>2</b>O")
![[Mn<b style='color:red'>3</b>Ⅱ(<b style='color:red'>CH</b><b style='color:red'>3</b>COO)6(H<b style='color:red'>2</b>O)4·(H<b style='color:red'>2</b>O)<b style='color:red'>2</b>]n的合成、结构与磁性研究](/image/thesis11 "[Mn<b style='color:red'>3</b>Ⅱ(<b style='color:red'>CH</b><b style='color:red'>3</b>COO)6(H<b style='color:red'>2</b>O)4·(H<b style='color:red'>2</b>O)<b style='color:red'>2</b>]n的合成、结构与磁性研究")
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