简介：Tris)(η5-cyclopentadienyl-μ-carbonyl-iron)-μ3-nitrosylclusterwasobtainedfromthereactionofcyclopentadienyldicarbonylirondimerwithnitrogenmonoxideinxylene.Theclusterwascharacterizedbyelementalanalyses,IR,MSand1HNMR.Thecrystalstructureof[(η5-C5H5)(μ-CO)Fe]3(μ3-NO).C4H8OwasdeterminedbyX-raydiffractionanalysis.ItcrystallizesintheorthorhombicspacegroupPnma,a=9.053(2),6=10.545(2),c=22.525(4)A,V=2150.3(7)A3,Z=4,Dc=1.68g.cm-3;structuresolutionandrefinementbasedon1141reflectionswithI>3.0(I)(MoKa,A=0.71073A)convergedatR=0.0540.Theinfraredabsorptionbandat1325cm-1oftheμ3-NOinthecluster,whichisredshifted,showsthatμ3-NOisactivated.

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简介：Afacileandconvenientsynthesismethodhasbeendevelopedforsubstitutedquinoxalinesand2H-benzo[b][1,4]oxazinesfromthereactionsofα-bromoketoneswithbenzene-1,2-diamineand2-aminophenol,respectively,whichwerecatalyzedbytetrabutylammoniumbromide(TBAB)inaqueousbasicmedia.

简介：ThemethanolicextractfromaChineseendemicChrysanthemumplant,Dendranthemaindicumvar.aromaticum,wasfoundtoshowhighantifeedingactivityagainstPierisbrassicaeL.,andbybioassay-guidedseparation,theactivecomponent,B-ring-homo-tonghaosu,2-(2',4'-hexadiynylidene)-1,6-dioxaspiro-[4,5]-dec-3-ene(2)wasisolated.Itsstructurewaselucidatedbycomparingitsspectroscopicdatawiththoseof2reportedintheliteratures.FurthermorenewconvenienttotalsynthesismethodsofB-ring-homo-tonghaosuwerealsodevelopedtoconfirmitsstructureandmakeitsfurtherapplicationincropprotectionavailable.Inaddition,extensivecomparisonofspectroscopicdatashowedthatthestructureofcompound21reportedinliteratureshouldberevisedto2.

简介：在CCSD(T)/6-311G(d,p)∥B3LYP/6-311G(d,p)水平上给出了反应C2H3+NO2的详细势能面信息,并列出了中间体和过渡态的几何构型.通过深入分析反应路径及反应机理,得到5个能量可行的产物和6条反应通道,其中产物C2H3O+NO的形成更有利,而产物CH2CO+HNO则是次要产物,其他产物在通常条件下可以忽略.

简介：Amodelstudyleadingtothepreparationoftheuniquetricyclo[6.2.1.0]undecaneBCDringsystemsofaconitineisdescribed.Thesynthesisfeaturesanunprecedenteddiastereoselectiveoxidativedearomatization/dimerization/retro-DA/IMDAcascadereactionandahighlyefficientWagner-Meerweinrearrangement.

简介：极其细小磨擦非结晶的合金催化剂被化学减小与KBH4准备。在在气压的cinnamaldehyde的液体阶段加氢期间，Ru-B催化剂准备了展出优秀选择到cinnamyl酒精。当加氢与超声的照耀被执行时，当到cinnamyl酒精的选择仍然保持几乎未改变时，反应率能极大地被提高。加氢率随超声的频率或照耀时间的增加被增加。根据各种各样的描述，例如XRD，XPS，TEM，赌注和ICP，结构、电子的特征上的超声的照耀的效果磨擦催化剂简短被学习。同时，催化表演上的ultrasonication的提升效果也基于cinnamaldehyde的选择加氢被讨论到cinnamyl酒精。

简介：有N-(2-propionic酸)的新奇金轧(III)建筑群-salicyloylhydrazone(C10H10N2O4，H3L)并且1,10-phenanthroline(C12H8N2，phen)被准备并且描绘。水晶结构[Gd(H2L)(HL)-(H2O)3]2潲楰湯捩???慳楬祣潬汹?票牤穡湯??ㄠ??桰湥湡桴潲楬敮???????楢慯瑣癩瑩？

简介：ThreeC2-symmetric(10R,11R)-diethylsubstituteddibenzosuberane(DBS)-basedheliceneswithvaryingstericandconjugationdemandsoftheirbottomfragmentsweresynthesized.Onlythehelicene-7a[withthebottompartderivedfromtetralonewasfoundphoto-switchableinreasonabletimescale.Photoisomerizationofthediastereomericallypure(10R,11R,P)-helicene(7a)at280nmledtovirtuallyexclusiveformationoftheoppositeMform-diastereomer7a′(7a′/7a=99.6/0.4).Thepreferentialreturnof7a′to7acanbeeffecteduponirradiationat254nm(7a′/7a=3G/67)orthermallyat1307a′/7a=0/100).Thephoto-inducedswitchingprocessamountstoa133%differenceind.e.(from99.2%to-34%).TheconcomitantchangeofhelicenechiralitybetweenthesetwodiastereomericphotostationarystatesaugurswellfortheirpotentialapplicationasanopticalswitchinLCmaterials.Toourknowledge,oursystemservesasthebestchirochromicopticalswitchascomparedtotheexamplespossessingsimilarphotochromicproperties.

简介：Thethree-phasesbehaviorinthequaternarystsemofn-dodecylpolyglucosideC12G1.46/1-butanol/cyclohexane/waterhasbeenstudiedat40℃intermsofthevariablesγandδ.Increasingδatconstantγcausesaphaseinversionfromanoil-in-watermicroemulsionincontactwithexcessoil(winsorIor2)toawater-in-oilmicroemulsionincontactwithexcesswater(winsorⅡor2)viaamiddle-phasemicroemulsionincontactwithexcessoilandwater(winsorⅢor3).Bytakingintoaccountthedifferentsolubilitiesofalkylpolyglucosideand1-butanolintheoilphase,thecompositionofthehydrophile-lipophilebalancedinterfacialfilminthemiddleofthethree-phasebodycanbecalculated.Theeffectsofdifferentoilsandaqueousmediaonthephasebehaviorandonthecompositionoftheinterfacialfilmandtheefficiencyforalkylpolyglucosidetomakeequalweightsofwaterandoiltoasinglephasewereinvestigated.Itwasfoundthattheoilmoleculeswithsmallmolecularvolumescanimprovethesolubilizingefficiencyofthesurfactanttoformsingle-phasemicroemulsion.Ininorganicsalt(NaCl)andacid(HCl)solutions,less1-butanolisneededthanthatinalkali(NaOH)solutiontoformmiddle-phasemicroemulsion.

简介：水溶性的维生素C是一种人体必需的营养物质.维生素C是含有烯二醇基的多羟基内酯结构,利用其水溶液在波长265nm处有较强烈的紫外吸收峰,建立了直接用紫外分光光度法测定新鲜蔬菜中维生素C含量的方法.实验结果表明,维生素C的含量在1.0～12.0μg/mL内线性关系良好,线性方程为A=0.06603c＋0.01974（R2=0.99751）,检出限为0.044μg/mL,样品加标回收率为97.5％～105.4％.方法操作简单,准确度高,对新鲜蔬菜的测定结果令人满意.

简介：基于C，B,N和Ga与H原子间的L-J势函数，系统计算了H2处于（n，n,）（n=8，10，12）单壁C，BN和GaN纳米管内部及外部不同处的势能．根据势能变化曲线，分析了3种纳米管氢物理吸附能力的差异，给出了H2在3种纳米管外部的势能表达式．研究结果表明：3种纳米管内部的氢吸附力均分别高于管外；随着纳米管直径的增加，各纳米管管内的氢吸附力均略有下降，而管外变化不明显；GaN，BN和C纳米管依次具有更好的储氢能力．

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.

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简介：HeteroatomM-ZSM-12zeolites(M=B,Al,Ge,Ga,Fe)arehydrothermallysynthesizedanditisprovedthattheheteroatomMisinvolvedintheframeworkofsynthesizedmolecularsievesbymeansofXRD,IRspectra.TheresultsofadsorptionanddiffusionexperimentsindicatethattheheteroatomMmodifiestheporevolume,specificsurfacearea,andthechannelofZSM-12molecularsieves.

简介：研究了吖啶橙（AO）与罗丹明B（RB）间发生能量转移的最佳条件,在pH=6.80的Britton-Robinson（B-R）缓冲溶液,十二烷基苯磺酸钠的介质中,AO-RB间发生有效能量转移,使RB荧光大大增强,叶酸（FA）的加入使能量转移体系的RB的荧光强度降低,即发生猝灭.以此建立了利用AO-RB能量转移荧光猝灭法测定叶酸的新方法.在优化的实验条件下,叶酸含量在2.0×10-6～8.0×10-5mol.L-1范围内与RB的荧光猝灭程度成良好的线性关系,相关系数0.9998,检出限为3.3×10-7mol.L-1.平行6次测定相对标准偏差为0.62%～0.94%,回收率为85.0%～105%,该方法稳定性好,选择性高,用于叶酸片中叶酸含量的测定,结果满意.

简介：对TATB及其系列衍生物进行了半经验分子轨道PM3和AM1计算,求得全优化几何构型和电子结构.结果发现各化合物分子中C-NO2键的Wiberg键级(WCN)均小于其他C-N或C-C键的键级.实验撞击感度h50%与WCN计算结果之间分别呈三阶或二阶多项式关系,相关系数r≥0.92.当WCN＜0.90时,该值对撞击感度影响甚微,表明属高感度炸药;而当WCN＞0.90时,撞击感度与分子中最小的C-NO2键级WCN呈显著的线性关系,WCN增大,撞击感度线性递减,符合判别感度相对大小的"最小键级原理".

简介：gramine(C11H14N2)的低温度的热能力被精确测量在从78～401K的温度范围上的自动化断热的热量计。温度的功能被最少的广场方法适合的热能力的一个多项式方程。相对标准参考温度基于适合的多项式，弄平的热能力和混合物的热力学的功能298.15K在5K间隔被计算并且公布。在T=298.15K的混合物的燃烧的经常卷的精力被精确氧炸弹燃烧热量计作为cU=测量(35336.7

简介：应用密度泛函理论DFT方法，在B3LYP／6—311G（d，p）水平上研究了不饱和类锗烯H2C=GeNaBr的结构及异构化反应．结果表明，不饱和类锗烯H2C=GeNaB。有3种平衡构型，其中非平面的p-配合物型构型能量最低，是其存在的主要构型．并对平衡构型间异构化反应的过渡态进行了计算，求得了转化势垒，预言了最稳定构型的振动频率和红外强度．

简介：Quartzcrystalmicrobalance(QCM)andcyclicvoltammetry(CV)wereusedtocharacterizethemonolayerofcytochromec(Cytc),whichwasadsorbedongoldfilmmodifiedwithalkanethiolmixedmonolayer.AdirectcomparisonofproteinsurfacecoveragescalculatedfromQCMandcyclicvoltammetricmeasurementsillustratesthattheratiooftheelectroactiveCytctothetotalsurface-confinedCytcis34%,whichsuggeststhattheorientationisamainfactoraffectingtheelectroactivityofCytc.Moreover,surfaceplasmonresonance(SPR)measurementcombinedwithCV'insitu'wasusedtoinvestigatetheconformationalchangeofCytcintheredoxprocess.Besides,Aunanoparticles(AuNPs)wereadsorbedonthesurfaceofCytc.TheresultindicatesthatAuNPspromoteelectrontransferbetweenCytcandthegoldelectrode,andSPRresultsuggestsAuNPsenhanceSPRsignal.