简介：Anefficientandenvironmentallyfriendlyprocedurefortheone-potsynthesisoftetrahydropyrimidinonesfromaldehydes,β-diketonesandurea/thioureabyusingmagnesiumbromideasaninexpensiveandeasilyavailablecatalystundersolvent-freeconditionswasdescribed.ComparedwiththeclassicalBiginellireactionconditions,thisnewmethodhastheadvantageofgoodtoexcellentyields(74%-94%)andshortreactiontime(45-90min).ThestructureoftheBiginellireactionproductfromβ-diketone,salicylaldehydeandureahasbeenproposedtopossessanoxygen-bridgebycyclization(intramolecularMichael-addition).

简介：一系列5-phenyl-3H-spiro[indoline-3,2-[1,3,4]thiadiazol]-2-one类似物被综合并且他们的Bcl-2蛋白质禁止的活动被学习。铅混合物原来用荧光被识别基于极化的竞争有约束力的试金。在调查的10混合物之中，1k分别地显示出好有约束力的亲密关系到Bcl-xL和Mcl-1，与8.9mol/L和3.4mol/L的抑制常数。当复合1c完成了紧密的有约束力的亲密关系到Bcl-xL时(Ki=0.16mol/L)，有潜力是新铅混合物。

简介：氧化铝在层次地多孔的氧化锆固体酸做和硫酸化经由一个壶和bi-surfactant-assisted同时被完成了自己组装过程，把铝硫酸盐用作艾尔和SO42吗？来源。没有氧化铝没有层次地多孔的结构，做和做Al的sulfated氧化锆，准备的合成的稳固的酸与sulfated氧化锆相比为酯化作用反应显示出许多提高的酸味和再循环的催化活动。

简介：乙醇2-的催化不对称的加氢的申请(benzo[b]thiophen-5-yl)为认知enhancerT-588的正式合成的-2-oxoacetate被描述。加氢作为添加剂与HCl在Ru-SunPhos系统的催化作用下面被进行。乙醇2-(benzo[b]thiophen-5-yl)-2-hydroxy-acetate与98.6%ee被获得，它能容易在简单再结晶以后被升级到99.5%ee并且在T-588的合成用作关键中介。

简介：Theadsorptioncapabilityofloamsoilfornano-TiO2affectedbytheamountandintensityofleachedwaterhasbeeninvestigatedbysimulatingthenaturalrainfallprocessundertheleachingcondition.Theresultsshowthattheamountandtheintensityofleachedwateraretwoimportantfactorsaffectingtheadsorptioncapabilityofloamsoilfornano-TiO2.Theresultsindicatethatthedepthoftheloamsoilcontainingamaximalamountofnano-TiO2isproportionaltotheamountofleachedwater,whileitisinverselyproportionaltotheintensityofleachedwater,ataconstantamountoftheleachedwater.Itwasalsofoundthattheadsorptioncapabilityofsoilsfornano-TiO2canbeimprovedbyaddingothermaterials,suchasdissolvedorganicmatter(DOM),bentoniteandstraw.ItwasfoundthatDOMisthebestsorbentforimprovingtheadsorptioncapabilityofloamsoilfornano-TiO2,followedbybentonite,whilestrawisnotsuitableforthemodificationofloamsoil.Theimprovementofadsorptioncapabilityofloamsoildependsontheamountoftheseadditives.Nano-TiO2canbeeffectivelyadsorbedonthesurfacelayerofloamsoilcontaininganappropriateamountofadditive.

简介：忍受2,6二度(imino)的一系列钴建筑群含苯氧基的ligands，LCoCl2[L=2,6-(ArNCH)2CH3C6H2OH]被ligand2,6二度(imino)的反应综合有钴二氯化物的相等的鼹鼠的酚，和这些建筑群被元素的分析描绘，1HNMR，MS和红外系列。一建筑群的结构被单个水晶X光检查衍射分析决定。

简介：InT12SO4+Na2SO4+di(2-ethylhexyl)dithiophosphoricacid+n-CsH18+watersystem,theT1^+equilibriummolalitiesweremeasuredationicstrengthfrom0.1to2.0mol·kg^-1containingNa2SO4assupportingelectrolyteinaqueousphaseandatconstantmolalityofextractantattemperaturesfrom278.15to303.15Kinorganicphase.ThestandardextractionconstantsK^0atvarioustemperatureswereobtainedbymethodsofextrapolationandpolynomialapproximation.Thermodynamicquantitiesfortheextractionprocesswerecalculated.

简介：Anefficientsyntheticmethodwasdevelopedtosynthesize2-substitutedbenzimidazolesandbenzo-xazoleswithβ-ketoestersasstartingmaterialsundermildreactionconditions,duringwhichotherfunctionalgroupsarebearablefromreactantstoproducts.

简介：Theaggregationbehaviorandstructureofhydrophobicallymodifiedblockcopolymersofacrylamideand2-phenoxylethylacrylatewereinvestigatedbyviscometry,1HNMRrelaxation,2DNOESY,fluorescenceanddynamiclightscattering.Itwasfoundthattheaggregationbehaviorwasstronglydependentontheconcentrationofpolymersolutionandthehydrophobecontents.Withvaryingconcentrationfrom2.0,6.0,8.0to12.0g/L,thereweredifferentaggregatemorphologiesdistributedinaqueoussolutions,suchasmonopolymerchain,micelle-likeaggregate,multi-micelleaggregateandcross-linkednetwork.Accordingtothemodelofaggregation,itcangiveareasonableexplanationonthelargemagnitudeenhancementofviscositywiththeincreasingofpolymerconcentration.Additionaldataof2DNOESYandfluorescenceshowthatthecopolymerwithhigherhydrophobecontent(molarfraction≥1%)islikelytoformintra-molecularassociation.

简介：2-Amino-l,l-diferrocenylethanol2waspreparedbyreductionoftrimethylsilylcyanohydrinetherofdiferrocenylketone.Thecrystalstructureof2wasfurtherdefinedbyX-raydiffraction.

简介：Thenon-isothermaldecompositionoflead2,4,6-trinitroresorcinatemonohydrate,Pb(TNR)·H2O,wasinvestigatedbymeansofTG-DTA,DSCandIR.Thethermaldecompositionmechanismandthedissociatedkineticswerealsoinvestigated.ThekineticparameterswereobtainedfromtheanalysisoftheDSCcurvesbyintegralanddifferentialmethods.ThemostprobablekineticmodelfunctionofthedehydrationreactionofPb(TNR)·H2Owassuggestedbythecomparisonofthekineticparameters.

简介：

简介：Inthisletter,Fe2O3UFP（UltrafineParticles）hydrosolandorganosolwithhighthirdorderopticalnonlinearsusceptibility（3）havebeenreportedforthefirsttime.ThesurfacialmodificationofFe2O3UFPwithdodecylbenzenesulfonateions（DBS）canenhancethenonlinearopticalresponsethroughinterfacialconfinementofelectronmotion.Theinvolvedmechanismisdiscussed.

简介：Novelsulfur-containingcompounds(3a–3c,4a–4c)wereobtainedinethanolwith1,3-diphenyl-2-propanoneasthestartingmaterial.Theadvantagesofthisprocedureweremildreactionconditions,simpleprotocol,andhighyields.ThestructuresoftheproductswerecharacterizedbyIR,1HNMR,MSandelementaryanalysis.Thecrystalofthenewcompound4abelongstomonoclinic,spacegroupC2witha=18.727(3),b=6.5179(9),c=13.7576(18),b=131.0610(10)°,V=1266.2(3)A3,Z=2,Dc=2.136g/cm3,μ=1.078mm-1,F(000)=843,R=0.0490andwR=0.1247for3211observedreflectionwithI>2δ(I).X-rayanalysisrevealsthatthemoleculeisnotsymmetrical,themolecularstructureisstabilizedbyweakp–pstackinginteractions,andnoclassicalhydrogenbondscanbeobserved.

简介：采用自洽场离散变分Xa(SCC-DV-Xa)方法对纯V2O5及夹层V2O5的能带结构、态密度、键强度、电子集居数等进行了研究.结果表明，Li+引入V2O2层间的最佳位置是在双键氧之下(或之上)，且靠近层的中心位置，此时它与周围原子间的作用力非常微弱，并且材料的导电性增强，使夹层复合材料Li+注入/脱出具有很好的可逆性和较好的光学性质.

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.

简介：采用HF/6-31G*方法优化分子构型,在此基础上用CPHF方法系统地研究了多种基团取代的2-苯基苯并咪唑衍生物的二阶非线性光学系数βvec,并对βvec的影响因素进行了探讨,为进一步设计综合性能优良的有机非线性光学材料提供理论指导.

简介：采用CCSD（T）/aug-cc-pVTZ//MP2/aug-cc-pVTZ方法构建了HO2＋NO反应的单、三重态反应势能剖面.研究结果表明,标题反应在单、三重态均存在3条反应通道,分别经抽氧、加成和抽氢反应生成产物NO2＋OH、HNO3和HNO＋O2.其中抽氧、加成反应的优势通道发生在单重态势能面上（通道R1和R2）,而抽氢的优势通道则发生在三重态势能面上（通道R6）.利用经典过渡态理论（TST）并结合Wigner矫正模型在200K1500K温度范围内计算了优势通道R1,R2和R6的速率常数kTST/W.结果显示,在计算温度范围内抽氧、加成反应的通道R1和R2始终存在竞争,且抽氢反应通道R6在高温区500K1500K竞争作用也逐渐显现,但抽氧通道R1分支比始终大于81%,具有绝对优势.

简介：Tetrabutylammoniumorpotassiumsaltsoforganometalllicderivativesoflacunarypolyanion(RM)3P2W15O59^n-(RM=CpTi,CpZr,C4H7O2SnorC5H9O2Sn)havebeenpreparedandstructurallycharacterizedbyelementalanalysis,IR,UV-Vis,^1HNMRand^183WNMRspectroscopies.Thetitlecomplexesexhibitantitumoractivityinvitro.