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简介：Copolymerizationofstyrene(St)andisoprene(IP)wascarriedoutwithacatalystsystemcomposeaofanhydrouslanthanidechloridehexamethylphosphoramidecomplex(LnCl3·HMPA)andaluminumorganiccompound(AOC).Amongthecatalystsexamined,catalystNdCl3·HMPA/AI(i-Bu)3showedahighactivityinthecopolymerizationundercertainconditionsgivingcopolymers(5%—15%Stcontent)withhighcis-1,4microstructureinIPunits(>95%).TheeffectsofHMPA/Ndmolarratio,Al/Ndmolarratio,monomer/Ndmolarratio,Stfeedratio,andthereactiontimeoncopolymerizationwereexaminedwiththiscatalyticsystem.Theobtainedcopolymerswerecharacterizedby^1Hand^13CNMRspectroscopiesandgel-permeationchromatography(GPC).

简介：MHP(CH3OOH)和EHP(CH3CH2OOH)的电离精力被方法根据在6-311+G*基础的Koopmans定理设置了的光谱学(足)测量和两个Gaussian-2(G2)计算和Hartree-Fock(HF)第一次铺平的HeI光电子决定了。MHP和EHP的PE系列的任务和描述被G2和HF计算也支持。MHP和EHP的第一个电离精力分别地是9.87和9.65eV。在空气的EHP的更高的溶解度被归因于他们的更低的电离精力价值。

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.

简介：Layereddoublehydroxides(LDHs)withhydrotalcite-typestructurecontainingFe3+,Al3+andMg2+werepreparedbymeansofacoprecipitationmethod.Theproductswerecharacterizedbyelementanalysis,X-raypowderdiffractionandtransmissionelectronmicroscopy.Itwasfoundthatevenifthemolarratioofn(Fe+Al)/n(Fe+Al+Mg)>0.33,yetapurehydrotalcite-likecompound(HTlc)phasewasgainedwhenn(Fe)/n(Al+Mg+Fe)≤0.30andn(Al)/n(Al+Mg+Fe)≤0.30;theAl(OH)3phaseappearedintheproductswhenn(Al)/n(Al+Mg+Fe)>0.30;andanamorphousphaseemergedwhenn(Fe)/n(Al+Mg+Fe)>0.33.TheseresultsshowthatthereisnoconcentrationsuperpositioneffectbetweenFe3+andAl3+onthecrystallinestateoftheproducedsamples.Inourpreviouswork,theconcentrationsuperpositioneffectbetweenZn2+andMg2+inthesynthesisofZn-Mg-Al-LDHswasfound.ForthepreparedFe-Al-Mg-LDHssamples,thevalueoflatticeparameteraisbetween0.30-0.32nm;andthevalueoflatticeparametercisbetween2.30-2.47nm,thebasalspacingisintherangeof0.76-0.83nm.Whentheratioofn(Fe)/n(Al)isaconstant,thevaluesofaandcincreasewiththeincreaseoftheMg2+contentoftheproducedsamples.Themeanparticlesizeandthemeancrystalgrainweredeterminedbyvirtueofaparticle-sizeinstrument,XRD-ScherrerformulaandTEMmethod,respectively.

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：FiveC3/C3fluoroquinolonedimerstetheredwithafusedheterocyclicringofs-triazolo[2,1-b][1,3,4]thiadiazolederivedfromantibacterialquinolonesweresynthesizedandcharacterized,andtheirinvitroantitumoractivityagainstL1210,CHOcelllineswasevaluatedviatherespectiveIC50values.

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：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：路易斯底能从CF3SiMe3和包含羰基的混合物催化-trifluoromethyl酒精的形成。-trifluoromethyl白酒能也被用来处于基本条件支持合成，这被发现。

简介：Synthesisofinorganicnanostructureswithspecificsizeandwelldefinedmorphologieshasattractedconsiderableattentionduetotheirsuperiorelectrical,optical,magnetic,andchemical

简介：利用Gaussian-94计算程序中的B3LYP方法,在6-311+G(2d)6d基组下,对Si5,Si5H3,Si5H6,Si5Li3和Si5Na3原子簇的几何结构进行优化和频率计算.结果表明,Si5原子簇中最稳定的具有D3h对称性的结构中,位于同一平面上的3个Si原子确实具有剩余的成键能力,可以与3个H,Li,Na原子和6个H原子形成稳定的化合物.研究还发现,虽然H,Li和Na都属同一主族,但它们与Si5原子簇中Si原子的键连方式却不同,而且它们的加入,对Si5原子簇的'三角双锥'结构也有不同的影响.

简介：TwopossiblereactionmechanismsofVS~+(~3∑~-,~1Γ)withCOinthegasphasehavebeenstudiedbyusingB3LYP/TZVPandCCSD(T)/6-311+G(3dr,3pd)methods:theO/Sexchangereaction(VS~++CO→VO~++CS)andtheS-transferreaction(VS~++CO→V~++COS).Thetworeactionsproceedviatwo-stepandone-stepmechanism,respectively.ThebarriersofthetripletandsingletPESsare30.6and50.9kcal/mol,respectively,forO/Sexchangereactionand7.3and50.2kcal/mol,respectively,fortheS-transferreaction.Theresultsindicatethatthetripletgroundstatereactionismorefavorable,andtheS-transferreactionismorefavorablethantheO/Sexchangereaction,whichisingoodagreementwiththeexperimentalobservation.

简介：FurfuralinaqueoussolutionwastreatedbyUV/O3method.Theresultsshowthattheremovalrateoffurfuralisseverelyenhancedandthesynergismphenomenonappearswhenultravioletandozonearepresenttogether.TheinfluencesofexperimentalparameterssuchaspH,theintensityoflightandthenegative-positiveionsonfurfuraldegradationwereinvestigated.Theresultsindicatethatfurfural(300mg/L)isalmostcompletelydegradedafter3hundertheoptimumconditions.TheintermediateinthefurfuraldegradationwascharacterizedbyGC-MSandIRspectrumandthedegradationmechanismoffurfuralbyUV/O3technologywasproposed.

简介：Thetitlecompounds5a-5cwerepreparedviathereactionofmethyl2-perfluoroal-kynoates(4)withmethyl5-oxo-4-(triphenylphosphoranylidene)hex-2-enoate(3),whichwasobtainedfromthereactionofmethylpropynate(2)withacetylmethylenetriphenylphosphorane(1)at-5-0℃.IntramoleculareliminationofPh3POtookplacewhencompound5washeatedinaqueousmethanolat115-120℃insealedtube,yieldingdimethyl2-trifluoromethyl-4-methylisophthalate(6a)from5aandmethyl5-acetyl-4-hydroxy-2-heptafluoropropanylbenzoate(6b)from5b,respectively.Thestructuresofcompounds5,6aand6bwereconfirmedbyIR,MS,1HNMR,19FNMRand13CNMRspectroscopyandelementalanalyses.Rectionmechanismsfortheformationofcompounds5,6aand6bwereproposed.

简介：Erbium,Ytterbium-codopedZrO2nanoparticles(ZrO2∶Er3+,Yb3+)werepreparedbythesol-emulsion-geltechnique.Thepurposeofthepresentstudyistheapplicationofupconversionphosphorinthebiologicallabel.Inordertomakeoutthemechanismofupconversionunder980nmexcitationthe488nmpumpwasused.Theinfluenceoftemperatureonthecrystallitephasewasstudied.TheresultsconfirmtheupconvertedmechanisminZrO2∶Er3+,Yb3+nanocrystalsisduetoanenergytransferupconversion(ETU).

简介：(-)-cis-1,3-Dibenzyl-hexahydrofuro[3,4-d]imidazole-2,4-dionewaspreparedbyanewsynthesismethodfrommesodicarboxylicacidanddehydroabietylaminebyasymmetricreductioningoodyieldwithupto91.6%e.e.value.

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简介：3-(2-Hydroxyphenyl)-6-(4-nitrophenyl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thiadiazine,C16H11N5O3S,waspreparedbythecyclizationof3-(2-hydroxyphenyl)-4-amino-5-mercapto-1,2,4-triazolewith2-bromo-4-nitroacetophenone.Thecompoundwascharacterizedbymeansofelementalanalysis,IR,1HNMR,13CNMR,massspectrometry,andX-raydiffraction.ThecompoundcrystallizesinamonoclinicsystemwithspacegroupCc,a=2.1853(4)nm,b=2.1192(5)nm,c=1.3526(3)nm,β=95.21(2)°,V=6.238(2)nm3,Dcalcd.=1.505Mg/m3,Z=16,F(000)=2916,R1=0.0501,wR2=0.0427.Acomparisonbetweenthecrystalstructuresof1,2,4-triazolo[3,4-b][1,3,4]thiadiazineand1,2,4-triazolo[3,4-b][1,3,4]thiadiazolewasmadeinthestructuralview.Atwo-dimensionalnetworkisformedbyhydrogenbondsandπ-πstackinginteractions.