简介：采用密度泛函方法(B3LYP)优化了MX2(AsH3)2[M=Pd;X=Cl(1),Br(2),I(3)和M=Pt;X=Cl(4),Br(5),I(6)]的基态结构,得到的几何参数与实验结果符合.以基态几何为基础,将TD-DFT方法用于计算标题配合物的电子吸收光谱.研究结果表明,金属的dx2-y2与配体所组成的反键轨道为LUMO轨道,从而该类配合物具有d-d跃迁属性的吸收带;在多数跃迁过程中,配体也有较大的贡献.

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.

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

简介：基于刚性配体2-（4-噻唑基）苯并咪唑和二价金属铜离子在水热条件下成功地合成了2个Keggin型多酸化合物[CuⅡ（L1）2（H2O）]2[SiW12O40]（1）和[（L1）4（L2）2（H3PMo12O40）2]·5H2O（2）（L1=2-（4-噻唑基）苯并咪唑,L2=苯并咪唑）.通过单晶X-射线、红外光谱和元素分析对化合物1和2进行了表征.在化合物1中,存在2个独立的结构单元：Keggin型多酸和蝴蝶状的络合物阳离子[Cu（L1）2（H2O）]2＋.化合物2为含有混合配体的超分子结构,由Keggin型多酸、4个游离的L1和2个L2配体组成.此外,研究了化合物1和2的电化学和光催化性能.

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：以胺甲基苯并咪唑和水杨醛为原料设计合成了一个苯并咪唑衍生物荧光探针,通过荧光分光光度法和紫外分光光度法探寻其对常见阴阳离子的选择性识别性能.研究结果表明,Cu2＋对合成得到的苯并咪唑衍生物具有荧光猝灭——“关”的作用,而S2O72-对该荧光猝灭体系具有荧光恢复——“开”的作用.据此,提出了具有实现对Cu2＋,S2O72-的荧光“关-开”型探针.

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

简介：Anovelaciddyeacidwassynthesizedbythecondensationreactionbetweenbromamineacidand2-amino-6-nitrobenzothiazoleanditsanti-UVprotectionpropertieswereevaluated.Theresultsshowedthatsilkdyedwiththisdyehadverygoodultravioletradiationprotectioncapabilityandexcellentdyeingperformance.TheUV-absorptionmechanismofthisdyewasalsodiscussed.

简介：采用水热方法并以邻菲啉为模板剂合成了一种过渡金属配合物连接的无机-有机层状结构的多金属钒酸盐Co（1,10-phen）（H2O）（VO3）2,该化合物经过X-射线单晶衍射、元素分析、红外光谱表征和热失重分析,并用循环伏安法研究了标题化合物的电化学性质.

简介：借助密度泛函理论，用B3LYP和BP86方法，对一系列潜在的新型高能密度材料分子H2N5MN5H2（M=Be，Mg，Ca，Zn，和Cd）进行了理论预测研究．结果表明，这些材料分子都非常稳定，不容易分解，其中H2N5MN5H2最稳定．金属离子的配位作用对化合物的稳定起了重要作用．配体H2N5也因从金属M获得一个电子变成H2N^-离子而变得更稳定．

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