简介：利用线性伏安法和恒电流电解法研究了苯酚在Ti／PbO2电极上的电催化氧化反应，通过电氧化过程中反应物和中间物的高效液相色谱测定，研究了苯酚在Ti／PbO2电极上电催化氧化的反应机理．实验发现，Ti／PbO2电极对水溶液中苯酚的电氧化具有显著的催化作用，25℃时，对初始浓度为2mmol／L的苯酚水溶液，恒定电流密度为50mA／cm2，电解3h，苯酚转化率为98．02％，有机碳去除率为54．36％．苯酚在Ti／PbO2电极上电催化氧化要经过对苯二酚或邻苯二酚、对苯醌、反丁烯二酸和草酸，最终变成二氧化碳和水的历程．第一步反应苯酚转化的主产物是对苯二酚．对苯二酚转化为苯醌和苯醌转化为反丁烯二酸的反应为慢反应，反丁烯二酸转化为草酸的反应为快反应．

简介：NanocrystallineanataseTiO2filmswithindiumtinoxide(ITO)coatedglassasthefilmsubstratewerefabricatedthroughspin-coatingtechnique.TheTiO2pasteswerepreparedwithsodiumdodecylbenzenesulfonate(DBS)modifiedTiO2nanocrystals,synthesizedbysol-hydrothermalprocessesinadvance,togetherwithdifferentamountsofpolyethyleneglycol(PEG)macromolecules.Theas-preparedfilmsweremainlycharacterizedbyultraviolet-visible(UV-Vis)spectroscopy,fieldemissionscanningelectronmicroscopy(FE-SEM)andwatercontactangle(WCA)measurement.EffectsoftheadditionofDBSandPEGonthewettingperformanceoftheresultingfilmsandrelevantmechanismswereprincipallyinvestigated.Theresultsshowthattheas-preparedfilmdisplayssuper-hydrophilicpropertyafterco-additionofDBSandPEGalthoughitisnotexposedtoultravioletlightpriortotheWCAmeasurement.Thisappealingresultismainlyattributedtotheproducedmicroandnanometer-scalehierarchicalsurfacestructurewithuniformlydispersedmicropapillae.EachpapillawasmadeupofagreatnumberofTiO2nanoparticles.ThepossibleformationmechanismsrelatedtotheDBSamphiphilicpropertyofthecharacteristicsurfacewerealsosuggested.Moreover,theresultingfilmalsoexhibitsconsiderabledurabilityinthesuperhydrophilicity,whichisveryusefulforpracticalapplicationinself-cleaning,anti-fogging,andbacteria-resistantfields.

简介：一条很简单、可控制的途径被建议综合新奇Fe(哦)3/TiO2nanoparticles。与整洁的TiO2相比，Fe(哦)3/TiO2增加了相片的率在6.0在超过五预定的pH的甲基橘子的催化降级，出现相片象P25一样优秀的催化活动。这提高的效果主要被归因于电子scavenger和充实的表面氢氧根组织的铁的氢氧化物存款。

简介：Inamixedsolventofaceticacid(AcOH)/water,methylenediphenyldicarbamate(MDC)wassynthesizedbythecondensationofmethylphenylcarbamate(MPC)andformaldehydeinthepresenceofaninorganicacidcatalyst.BasedonthedifferentsolubilitiestoMPCandMDC,themixedsolventshowedhighercatalyticperformancethanpurewater.ThemixedsolventnotonlypromotedthecondensationofMPCbutasloexhibitedtheadvantageoftheproductseparationwiththereactants.Undertheoptimizedconditions:aH_2SO_4massfractionof31%,areactiontemperatureof95℃andreactiontimeof3.5h,theyieldofMDCreached74.3%.Inaddition,therecycleofthesolventwasalsoinvestigated.

简介：IntroductionTheelectrochemicalreductionofO2wasinvestigatedwidelyduringthepasttwodecades.O2-canreactwithvariousorganiccompounds.O2-asanewsynthesisreagenthasbeenbeingexplored.

简介：ＳＴＵＤＹＯＮＴＨＥＲＥＡＲＲＡＮＧＥＭＥＮＴＲＥＡＣＴＩＯＮＯＦ５－ＡＭＩＮＯ－１－ＡＭＩＮＯＣＡＲＢＯＮＹＬ－１，２，ＡＮＤＩＴＳＡＮＡＬＯＧＵＥＳ￥ＲｏｎｇＪｉａｎＬＵ；ＨｕａＺｈｅｎｇＹＡＮＧ；ＢａｏＹｉｎｇＱＩＡＮ；ＨａｉＹａｎＤＥＮＧ（Ｎ...

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简介：Twocalix[4]arenederivativescontaining1,2,3-triazolemoietyweresynthesizedviaK2CO3-catalyzed1,3-dipolarcycloadditionreactionbetweencalix[4]arene-basedazideandactivemethylenecompoundsingoodyields.Thestructuresofthetwocompoundssynthesizedhereinwerefullyconfirmedby1HNMR,,13CNMR,andMS（ESI）.Thethermalanalysisshowedthatthemasslossesofthesynthesizedcompounds4and5containing1,2,3-triazolegroupsaresimilartoeachother.

简介：三聚氰胺并且poly，vinylpyrrolidone(PVP)乐意地与整洁的硫磺的酸反应了也就是形成二新器官的稳固的酸三聚氰胺--(H2SO4)3并且PVP-(H2SO4)n。这些稳固的酸面对NH4NO3象另外的酚一样被用于bisphenolA的第一硝代。Mono-nitro和di-nitrobisphenolA与红外和1HNMR技术被描绘了。

简介：Polyaniline(平底锅)敏化nanocrystallineTiO2composites(TiO2/PAn)成功地被准备并且为染料甲又蓝色(MB)的降级用作有效光催化剂。结果证明那个平底锅能高效地敏化TiO2，合成光催化剂能被两个都吸收紫外、可见的光激活(λ：190800nm)，而纯TiO2仅仅吸收了紫外光(λ<380nm)。在自然的光的照耀下面，MB能比在TiO2上在TiO2/PAncomposites上更高效地被降级。而且，它能被简单沉积容易与答案分开。

简介：采用从头算分子动力学软件CPMD对64个水分子体系在330K温度下氢键成键情况进行了系统分析.结果表明：应用氢键的能量判别标准与几何判别标准存在明显的差别,因此,研究氢键特征时应该根据体系特点选择合适的氢键判别标准.

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简介：用量子化学B3LYP/6-311＋G（d,p）方法优化了H2ClCS单分子分解反应驻点物种的几何构型,并在相同水平上通过频率计算和内禀反应坐标（IRC）分析对过渡态结构及连接性进行了验证.用QCISD（T）/6-311＋＋G（d,p）方法计算各物种的单点能,并对总能量进行了零点能校正.利用经典过渡态理论（TST）与变分过渡态理论（CVT）并结合小曲率隧道效应模型（SCT）,计算了主反应通道在200K～2000K温度范围内的速率常数kTST,kCVT和kCVT/SCT.结果表明,H2ClCS存在8条可能的裂解通道,可生成产物P1（HCS＋HCl）,P2（CSH＋HCl）,P3（H2S＋CCl）和P4（ClHCS＋H）.所有反应均为吸热反应.相对于H2ClCS,各产物能量分别为60.9,222.9,275.7和156.9kJ.mol-1.通道H2ClCS→TS3→P1的反应势垒为81.5kJ.mol-1,是标题反应的主反应通道,其余通道为次反应通道.在200K～2000K温度区间内得到主反应通道的表观反应速率常数三参数表达式为.kCVT/SCT=8.7610T0.79exp（-4053.6/T）s-1.

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简介：Aseriesofcopper(Ⅱ)complexeswithpyridineN-oxide-2-ylmethylidened-ithiocarbazatesasligandsweresynthesizedandcharacterizedbyIRspectra,electronicspectraandmagneticmomentsmeasurementatroomtemperature.Variabletemperaturemagneticsusceptibilites(3-300K)offourcomplexsweremeasuredandfittedwiththeBleaney-Bowersdimerequationbyconsideringthemagneticinteractionbetweenmolecules.Thefittingresultsshowtheexistenceofintramolecularferromagneticinteractionsandintermolecu-laranti-ferromagneticinteractionsinthesecopper(Ⅱ)complexes.

简介：ＳＹＮＴＨＥＳＩＳＯＦ３－ＡＲＹＬ－１（２Ｈ，４Ｈ）ＡＣＲＩＤＯＮＥＳＡＮＤＴＨＥＩＲＤＥＲＩＶＡＴＩＶＥＳ￥ＲｏｎｇＹＩＮ；ＧｕａｎｇＦａｎＨＡＮ；ＹｕＴｉａｎＬＩ（ＤｅｐａｒｔｍｅｎｔｏｆＭｅｄｉｃａｌＬａｂｏｒａｔｏｒｙ，ＪｉｌｉｎＭｅｄｉｅａ...

简介：Theimportantintermediateforsynthesesofvariousanti-HIVnucleosideanalogues,methyl2,3-dideoxy-3-fluoro-6-O-(p-methylbenzoyl)-a-D-ribofuranoside,wassynthesizedstartingfrom2-deoxy-D-ribosein5stepswithanoverallyieldof24%.Thisstrategycanbealsousedforsynthesizingotheranalogueswithvarioussubstitutionsat3-Cposition.

简介：利用密度泛函理论（DensityFunctionalTheory）中的B3LYP方法在6-311＋G（d,p）的计算水平上研究了Fe/Fe_2与NO反应的相关微观机理.全参数优化了Fe＋NO和Fe_2＋NO反应体系在不同重态反应势能面上各驻点的几何结构,并用频率分析法以及内禀反应坐标（IntrinsicReactionCoordinate）方法对过渡态进行了验证,得到了相对应的反应的微观反应路径.用＂两态反应＂分析反应机理,计算结果表明2个体系的优先选择路径均为低自旋态进入和高自旋态离开反应.通过对2个体系反应活化能的比较,Fe_2＋NO体系更易进行.

简介：Li0.33MnO2cathodematerialwassynthesizedbysolidstatereaction.Thematerialshowedasmallcoherentdomainsizeabout10nmdeterminedbyX-raydiffractionandtransmissionelectronmicroscopy.Theelectrochemicalpropertiesofthematerialwerestudiedindifferentpotentialwindowsof3.5―2.0Vand4.3―2.0V.Anirreversibletransformationtospinelphasewasobservedintheinitialseveralcycles,whichwasmoreprominentoncyclingat4.3―2.0V.ElectrochemicalimpedancespectroscopyshowedthattheLi+diffusioncoefficientofthematerialwasabout2×10–9cm2/s.Li0.33MnO2showedareversibledischargecapacityof140and200mA·h/ginthepotentialwindowsof3.5―2.0Vand4.3―2.0V,respectively.Butthecapacityretentionat4.3―2.0Vwaspoorduetothethickerspinellayerformedonthematerialsurface.

简介：二根比色的探针基于为Hg2+的察觉的oxazine-thione1a和1b被设计并且综合。关于在荧光和一种颜色的70褶层改进的探查1a展览在acetonitrile/wate溶剂在Hg2+的增加以后变化。1a对在另外的金属离子上的Hg2+也高度选择。而且，DFT/TDDFT计算被拿向在离开上解释排放反应。