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115 个结果
  • 简介:Quasiclassicaltrajectorycalculation(QCT)isusedfrequentlyforstudyingcollisionalenergytransferbetweenhighlyvibrationallyexcitedmoleculesandbathgases.Inthispaper,theQCToftheenergytransferbetweenhighlyvibrationallyexcitedC6F6andN2,O2andgroundstateC6F6wereperformed.TheresultsindicatethathighlyvibrationallyexcitedC6F6transferredvibrationalenergytovibrationaldistributionofN2,O2andgroundstateC6F6,sotheyareV-Venergytransfer.EspeciallyitismainlyV-VresonanceenergytransferbetweenexcitedC6F6andgroundstateC6F6,excitedC6F6transfersmorevibrationalenergytogroundstateC6F6thantoN2andO2.ThevaluesofQCT,-〈△Evib〉ofexcitedC6F6aresmallerthanthoseofexperiments.

  • 标签: 准经典轨道计算 碰撞能转换 C6F6 N2 O2 氟苯
  • 简介:ACupro-8-thioquinolinecoordinationpolymer,[Cu^I(C9H6NS)]n,wassynthesizedbymethano-thermalreactionofCuCland8,8′-dithiodiquinoline(dtdq)inamolarratioof2:1at160℃for7d.X-Raysinglecrystalstructuredeterminationrevealedtheformationofaone-dimensionalstructurebelongingtomonocliniccrystalsystem,spacegroupP21/cwithcellparametersa=0.8043(1)nm,b=1.8949(3)nm,c=1.1048(1)nm,β=110.109(4)°,V=1.5810(4)nm^3andZ=4,Thecrystalwasfoundtobestableuptoapproximately300℃bythermalanalysisandhaveanenergygap(Eg)of2.0eVexhibitedbyUV-Vis-NIRreflectancespectrum.

  • 标签: n 8-硫代喹啉 铜(Ⅰ) 核磁共振 紫外光谱 配位聚合物
  • 简介:Usingfourβ-cyclodextrinderivatives,2,6-di-O-benzyl-3-O-heptanonyl-β-CD,2,6-di-O-benzyl-3-O-octanonyl-β-CD,2,3-di-O-benzyl-6-O-heptanonyl-β-CD,and2,3-di-O-benzyl-6-O-octanonyl-β-CD,aschiralstationaryphasesofcapillarygaschromatography(CGC),theenantiomersofSharplessepoxideswerewellseparated.Theenantiomerexcessvalues(e.e.%)ofsomechiralSharplessepoxideswerealsodeterminedsuccessfullyusingtheseCDs.

  • 标签: 环氧化物 对映体 毛细管气相色谱 环式糊精衍生物 分离
  • 简介:ThePd(PPh3)4-catalyzedcouplingreactionofalkenyl-disiamylboraneswithfurfurylchlorideinthepresenceoft-BuOKafforded(E)-furfurylalkenesstereospecificallyingoodyields.

  • 标签: catalyzed ALLYL ISOMERS MOIETY FLAVOR alkyl
  • 简介:Anovelseriesofpyrido[1,2-e]purin-4(3H)-onederivativescontainingpolarsubstituentson5'-positionweredesignedandpreparedaspotentialPDE5inhibitors.Thispaperreportsthesyntheticroutes,1H-NMRdata,andthePDE5inhibitoryactivitiesofthetargetcompounds.Thepolarpiperazinylgroupcontained(on5'-position)compound,3B2,showedthehighestactivityamongthetestedderivativesbutlesspotencythansildenafil1.

  • 标签: 嘌呤 衍生物 抑制剂 磷酸二酯酶 合成方法
  • 简介:Thenovelcomplex[K(18-C-6)]2[Cd(mnt)2][18-C-6-18-crown-6,nmt=1,2-dicyanoethene-1,2-dithiolate,C2S2-(CN)2^2-]wassynthesizedandcharacterizedbyelementalanalysis,IRspectrumandX-raydiffractionanalysis.Thecomplexdisplaystwo-dimensionalnetworkstructureof[K(18-C-6)]complexsegmentsand[Cd(nmt)2]complexsegmentbridgedbyS-K-S,S-K-NandN-K-Ninteractionsbetweenadjacent[K(18-C-6)]and[Cd(mnt)2]units.

  • 标签: 二维网络 合成 晶体结构 18-冠醚-6络合物 镉络合物 1 2-二氰基乙烯-1 2-连二硫酸镉
  • 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.

  • 标签: Si5H3 Si5H6 Si5Li3 Si5Na3 硅原子簇 结构
  • 简介:Thesynthesisandspectrophotometricpropertiesof2-(6-methyl-2-benzothiazolylazo)-5-diethylaminophenol(MBTAE),andtheuseofitasaprecolumnderivatizingreagenttoseparateCo(Ⅱ),Ni(Ⅱ),Rh(Ⅲ)andIr(Ⅳ)complexesbyHPLCarediscussed.Whenthemobilephaseconsistsofmethanol/water(90/10Ⅴ/Ⅴ),acetatebufferwithpH4.0and5×10-5mol/LEDTAsolution,thefourcomplexesCanbeseparatedwithin9minonODScolumn.Thedetectionlimits(20μLsamplesize)are0.059ppb,0.062ppb,0.053ppband0.049ppbforCo(Ⅱ),Rh(Ⅲ),Ni(Ⅱ)andlr(Ⅳ)respectivelyatasignal-to-noiseratioof3.

  • 标签: COBALT RHODIUM NICKEL IRIDIUM HPLC
  • 简介:8,8′-Dibromo-6,6′,7,7′-tetramethoxy-5,5′-diisopropyl-3,3′-oxydimethylenedinaphtho[2,1-b:2′,1′-d]furan,C32H30Br2O;M.W.=670;triclinic;spacegroupP1;a=8.896(2),b=10.216(1),c=10.423(1)A,α=108.48(1),β=119.36(1),γ=99.26(1);V=723.5A3;Z=1,Dcal.=1.479g.cm-3.MoKα=28.11cm-1,F(000)=326,T=293K.Thestructurewassolvedbydirectmethodandfull-matrixleast-squaresrefinementconvergedatR=0.034for2377observedreflections.Theoxygenatominseven-memberedringexistsinadisorderedarrangement.Bothbisnaphthaleneandoxygen-containingfive-memberedringhaveplanarconformationswithdihedralangle6°,showingmarkedaromaticfeature.

  • 标签: FURAN derivative dibromo-6 6 TRICLINIC membered planar
  • 简介:Thetitlecomplexi-C4H9Co(salen)(Py)(Py=pyridine.salen=dianionofdisalicylideneethylenediamine)hasbeenfirstsynthesized.ItscrystalstructurehasbeendeterminedbyX-raydiffractionmethod.ThecrystsisaremonoclinicwithspacegroupP21/C.Theunitcellparametesarepresented.ThestructurehasbeenrefinedtoafinalRof0.038.

  • 标签: refined PYRIDINE MONOCLINIC compl alkyl DALTON
  • 简介:Asurface-renewabletris(1,10-phenanthroline-5,6-dione)iron(Ⅱ)hexafluorophosphate(FePD)modifiedcarbonceramicelectrodewasconstructedbydispersingFePDandgraphitepowderinmethyltrimethoxysilane(MTMOS)basedgels.TheFePD-modifiedelectrodepresentedpH-dependentvoltannetricbehavior,anditspeakcurrentswerediffusion-controlledin0.1mol/LNa2SO4+H2SO4solution(pH=0.4).Inthepresenceofiodate,clearelectrocatalyticreductionwaveswereobservedandthusthechemicallymodiffiedelectrodewasusedasanamperometricsensorforiodatencommonsalt.Thelinearrange,sensitivity,detectionlimitandresponsetimeoftheiodatesensorwere5×10^-6-1×10^-2mol/L,7.448μA·L/mmol,1.2×10^-6mol/Land5s,respectively.Adistinctadvantageofthissensorisitsgoodreproducibilityofsurface-renewalbysimplemechanicalpolishing.

  • 标签: 溶胶-凝胶法 石墨陶瓷电极 三(1 10-邻二氮杂菲-5 6-二酮)铁 六氟磷酸铁 电流碘酸盐传感器
  • 简介:DimerizationConstantDeterminationof-O-Benzoyl-β-CyclodextrininAqueousSolution.DimerizationConstantDeterminationof-O-Benzoyl?..

  • 标签:
  • 简介:Poly-3-methylthiophene(P3MT)在房间温度被综合离子的液体1-butyl-3-methylimi-dazoliumhexafluorophosphate([BMIM]PF6)由经常的潜在、经常的电流分别地。P3MT电影的结构和形态学被FTIR光谱和SEM描绘。undoped(减小)并且做(氧化)在离子的液体准备的P3MT电影的形式可逆、稳定。P3MT电影有维生素酸和罐头的electrocatalytic氧化的强壮的特征分开维生素酸和多巴胺的氧化山峰。潜在的步的二个方法被用来观察这部电影的反应时间,这部电影被发现有完美的electrochromic反应。

  • 标签: 电聚合 3-甲基噻吩 PF6离子液体 表征 维生素C 合成
  • 简介:Inanattempttofindnewantitumoragents,anovelclassofchromonecompoundswithabenzimidazoleorabenzoxazoleringinpositions2or6weresynthesizedviacondensationinpolyphosphoricacid(PPA)byusingchromoneacidsasthestartingmaterials.Duringthepreparationprocess,itwasfoundthatPPAcouldcleavethechromoneringtoproducearing-openingcompound(6).Themolarratioofthechromonecompound(5)tothering-openingcompound(6)variedwiththechangeofreactiontemperatureandtime.BasedonMTTprotocol,theantitumoractivityofeachofthecompoundsobtainedwasevaluatedagainstthreehumancancercelllines:KB(oralepidermal),A2780(ovary)andBel7402(liver).TheIC50variedfrom54.7μmol/Ltomorethan180μmol/L.

  • 标签: 2/6-取代色酮 抗癌试剂 多磷酸 开环效应
  • 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.

  • 标签: 光致电子转移 Host-Guest化合物 2-萘基-(乙烯氧基)n-金钢石 单-6-O-p-硝基苯甲酰基-β-环式糊精 单-6-O-m-硝基苯甲酰基-β-环式糊精
  • 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.

  • 标签: 晶体结构 [1 3 4]噻二嗪 制备 光谱表征 Π-Π相互作用