简介：Introductionα-Aminonitrile(oraminoacetonitrile)isakindofreactivebioorganicmolecules,anditmayexistininsterstellarclouds.itsimportanceliesinthata-aminonitrilemayplayaroleinthegenerationoflargecarbon-nitrogenchainmolecules.Bymeansofflashvacuumthermolysisandgas-solidreaction(FVT-GSR)tech-nique,Guillemin,etal.,studiedthethermolysisofa-aminonitrile,theyconsideredthattheeliminationofHCN(shownasfollowing)isakeystepinmanyreactionsofα-

简介：Reactionergodographyfortheadditionoflithiumhydridetoacetyleneindicatesthatthelithiumhydride,inbothmonomericanddimericforms,reactswiththeacetyleneviatwosimilarandcompetitivepathways.Hence,wehaveobtainedthepseudo-first-orderrateconstantofthisreaction.

简介：TheinfluenceofthesurfacestateofthegraphitefurnaceatomizerontheatomizationofhydrideshasbeenstudiedbymeansofsurfacefilmcoatingandquantumchemistryCN-DO/2calculations.TheresultsofthestudyprovethattheatomizationofAsH3,SbH3andBiH3inthegraphitefurnaceatomizerisnotasimplegasphasepyrolyticprocess,butasurfacecatalysispyrolyticprocess.

简介：

简介：MINDO/3MOmethodhasbeenusedtostudythemechanismoftheconsecutiveadditionofHCNtopropionitrile.Theresultsobtainedforthefirstfivestepsshowthatthereactionisexothermic,andstep1istheratedeterminingstep.

简介：

简介：Thetransformationfromgraphitetoturbostraticgraphitebymeansofthetreatmentwithhigh-energyballmillingwasinvestigatedbyX-raypowderdiffractionmethod.Itisbelievedthatthesizeeffectofnanocrystalleadstothistransformation.Apossibletransformationmechanismisproposedformthechangeoftheeletronicstructureofthehexagonalplaneofthecarbonatoms.

简介：到萤火虫的调节颜色的机制的明确的水分子的贡献被学习。明确的水分子在keto的几何参数引起二不同结构(在vacuo和水的答案的-1)。吸收和排放系列上有有点更大的影响。当水分子仅仅在benzothiazole戒指的方面上被增加时，系列变到蓝色。相反，当水仅仅在thiazoline戒指的方面上被增加时，系列变到红。简言之，射出的光的颜色调整取决于分子keto的费用再分配(主要，benzothiazole和thiazole的费用变化在keto在二个终端包围的-1),(-1)。

简介：Asimplemodelofchromatographicmechanicalmechanismispresent,andthenascricsoftheoreticalchromatographicequationsandfundamentalFormulaearederived.Thesetheoreticalequationsandformulaenotonlyreservethermodynamiccharacteristicsinthecurrentfundamentalchromatographicformulae,butalsointroduceoneormorekineticparameter,soitispossibletomakethemacroscopic-controlontheeffectofkineticcharacteristicsonchromatographicsystem.

简介：利用密度泛函理论（Densityfunctionaltheory，DFT）在B3LYP／6-311＋＋G（d，声）水平上研究了外电场（-15．43～15．43V／nm）对氟利昂F13（三氟氯甲烷，CRCl）分子物理和光谱特性的影响．计算结果表明，在C～Cl键连线z方向上，外电场从-15．43V／nm逐渐增加到15．43V／nm时，分子体系能量先增大后降低，偶极矩表现为先减小后增大，能隙ElG先增加后减小，C-Cl键键长逐渐增大，C-F键键长逐渐减小．外电场对CRCl分子红外振动光谱的频率和强度也有影响．进一步研究发现在外电场作用（O到15．43V／nm）逐渐增强下，CRCl分子的势能曲线束缚形态逐渐被解开，解离的势垒逐渐减小．在强度为15.43V／nm的电场作用下，CF3Cl分子将会发生C-C1键断裂而降解，该结果为对氟利昂进行外电场降解提供重要的参考依据．

简介：密度功能的计算被执行了比较地调查Au(I)的二条可能的小径有炔属羟的-ketoesters的催化Conia-ene反应。我们的研究发现在trifluoromethanesulfonate(TfO)的帮助下面，-ketoester是很可能为II建模经历到isomerize进它的enol形式，TfO通过一个6成员戒指转变状态在起一个质子转移作用。到炔属羟三元组契约的Au(I)催化剂的协作能提高eletrophilic能力和炔属羟一半的反应活动，它在炔属羟一半上触发enol一半的亲核的增加给vinyl-Au中介。这cycloisomerizaion步是由有56.0kJ/mol的一个精力障碍的21.3kJ/mol的exothermal。在整个催化过程，vinyl-Au的protonation是几乎自发的，并且enol的形成是限制率的步。enol的产生和炔属羟上的Au(I)催化剂的激活是Conia-ene反应能处于温和状况发生的关键原因。Au(I)催化的这些计算支持有炔属羟的-ketoesters的Conia-ene反应通过2由Toste建议了的小径。

简介：

简介：Inthispaper,withK+,Ca2+andFe3+astheobjectsofstudy,retardationofsoil–bentonite(SB)barriermaterialsformetalionswithdifferentvalencesisinvestigated,andtheadsorptionmechanism,migrationpatternsandpermeationbehaviorareexploredsoastoprovideatheoreticalbasisfortheirapplication.TheresultsshowthattheadsorptionprocessformetalionswithdifferentvalencesbySBbarriermaterialsisfast,andthehigherthevalence,thegreatertheadsorptioncapacity.Thefttingoftheadsorptionprocessconformstopseudo-second-orderadsorptionkineticsandLangmuir–Freundlichadsorptionequation,whichexplainsthatchemicaladsorptionisthedominatingstateandthattheSBsurfacehascertainheterogeneity.ThepermeabilitycoeffcientofK+,Ca2+andFe3+inSBeachhasamaximumandthehigherthevalence,thesoonerthemaximumappears.Alsothehigherthevalence,themoreobvioustheeffectonSBretardationperformance;andthesoonertheionbreaksthroughthebarrierwallcompletely,thatis,thewall’sretardationperformanceforhighervalentionsmaydecline.

简介：

简介：Thethermalbehavior,mechanismandkineticparametersoftheexothermicdecompositionreactionof3,3-bis(azidomethyl)oxetane/tetrahydrofuran(BAMO/THF)copolymerinamodehavebeeninvestigatedbymeansofDSC,TG-DTG,fastandlowerthermolysis/FrIRandTG-MS.Thereactionmechanismwasproposed.Theapparentactivationenergyandpre-exponentialconstantofexothermicdecompositionreactionofthecompoundat0.1MPaare167.04kJ·mol^-1and10^14.41s^-1,respectively.ThecorrespondingcriticaltemperaturesofthermalexplosionobtainedfromtheonsettemperatureTeandthepeaktemperatureTpare223.20and245.78℃,respectively.ThekineticequationoftheexothermicdecompositionprocessofBAMO/THFat0.1MPacouldbeexpressedas:dα/dT=10^15.19[-ln(1-α)^2/3e^-2.009×10^4/T

简介：利用Gaussian94节目包裹，涉及o-pyridyl基的分解反应的所有种类在B3LYP/6-311++G*充分被优化*水平。内在的反应坐标计算被采用证实转变状态和产品的连接，并且转变状态被想象的频率(0或1)的数字查明。反应机制被震动的模式分析和电子人口分析阐明，并且反应率常数与转变状态理论是计算的。

简介：根据Ａｆ－Ａｇ自由基加聚反应的数量分布函数，导出凝胶点附近的渐进分布函数和高分子矩的表示式．进一步应用标度变换，得到了描述溶胶－凝胶相变的广义标度律，从而揭示了Ａｆ－Ａｇ自由基加聚的固化反应是一个相变过程．

简介：

简介：水可分散的银nanoparticles(AgNps)用thiacalix被准备[4]arenetetrahydrazide(TCTH)作为一个减少并且稳定的代理人。TCTH-AgNps被表面电浆子回声(SPR)描绘，传播电子显微镜学(TEM)和精力散X光检查(EDX)。相对一致20?nmTCTH-AgNps的球形的粒子高效地在5-9并且从10-40的一个pH范围上被形成??甠瑬慲潳楮慣楴湯???€敆？？

简介：Understeady-stateconditions,thegeneralcurrentsofEEreactionsatdisk,hemisphericalandsphericalmicroelectrodesarederived.Fromtheseequations,someelectrodereactionparameterscanbeverysimplyobtained.