简介：Aseriesofchiralandachiralbis(2-oxazolinylphenolato)nickel(Ⅱ)complexes2weresynthesizedbyreactionsofvarious2-(4,5-dihydro-2-oxazolyl)phenolderivativeswithnickelchloridehexahydrate.Themolecularstructureofcomplex2awasdeterminedbyX-raysinglecrystaldiffraction.Thecrystalofcomplex2awasmonoclinic,spacegroupP21withcelldimensionofa=1.1121(4)nm,b=0.9472(3)nm,c=1.4113(5)nm,a=γ=90°,β=91.450(6)°,V=1.4861(8)nm^3,Z=2,andμ=0.693mm^-1.Inthesolidstate,thenickel(Ⅱ)ionwasinasquare-planarcoordinationgeometry.Thecatalyticactivitiesofcomplexes2inBaeyer-Villigerreactionwithmolecularoxygenwereinvestigated.

简介：Thispaperreportstwolanthanidecomplexesofformula（C9H7）Ln（C8H8）·（THF）2whereLnisProrNd,C9H7isindenyl,andC8H8iscyclooctatetraene（COT）.ThecomplexeswerepreparedbythereactionofLnCl3withK（C9H7）andK2（C8H8）inTHF.（C9H7）Pr（C8H8）·（THF）2crystallizesinTHFat-15℃inthemonoclinicspacegroupP21:withunitcelldimensionsa=8.446（0）,b=10.083（2）,c=13.407（3）,β=105.48（1）°,V=1100.43（35）3,Dc=1.52g/cm3andZ=2.ThefinalRvalueis0.033,Rwvalueis0.030,respectively.In（C9H7）Pr（C8H8）·（THF）2afive-memberedringcentroidofC9H7,theC8H8ringcentroidandthetwooxygenatomsfromthetwoTHFmoleculesformadistortedtetrahedralgeometryaroundthemetal.

简介：有壳核心结构的polystyrene/Fe3O4的合成nanoparticles在三重氢核X-100和SDBS的混合系统被准备。合成nanoparticles的壳被Fe3O4nanoparticles被聚苯乙烯和核心形成。Fe3O4nanoparticles的直径是大约10nm和合成nanoparticles25-35nm的。XRD系列和FTIR系列证明与Fe3O4nanoparticles聚苯乙烯包是成功的。

简介：利用量子化学从头计算法ＲＨＦ／４３１Ｇ基组对氢氰酸硼氢化反应中的电子行为和轨道对称性进行了讨论．结果表明：在氢氰酸硼氢化反应中，从表面上看是对称性禁阻的“类四中心”过渡态，实质上是对称性允许的两组四中心三轨道相互作用．

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简介：Directasymmetricaldoladditionofmethylketonesto2,2,2-trifluoro-1-phenylethanoneanditsring-substitutedderivativeswasachievedusingL-prolineasachiralpromoter.Variousopticallyactiveβ-trifluoromethyl-β-hydroxyketoneswereobtainedinalmostquantitativeyieldswithmoderateenantioselectivitiesupto64%ee.

简介：应用量子化学ＤＶＸα方法对钌系氰氯络合物进行了系统的理论计算和解析，确定了相应的稳定几何形态和微观电子结构，为合成、应用和深入研究它们的性能提供了重要的理论依据．

简介：Anovelseriesofpyrido[1,2-e]purin-4(3H)-onederivativescontainingpolarsubstituentson5'-positionweredesignedandpreparedaspotentialPDE5inhibitors.Thispaperreportsthesyntheticroutes,1H-NMRdata,andthePDE5inhibitoryactivitiesofthetargetcompounds.Thepolarpiperazinylgroupcontained(on5'-position)compound,3B2,showedthehighestactivityamongthetestedderivativesbutlesspotencythansildenafil1.

简介：采用水热方法合成一种新型钼-氧簇化合物Ni(en)3MoO4,并通过X射线单晶结构分析、红外光谱分析、元素分析、差热热重分析对该化合物进行了表征.结构分析数据表明:该化合物属三方晶系,P-31c空间群,晶胞参数a=0.9226(13)nm,b=0.9226(13)nm,c=0.9959(2)cm,α=90°,β=90°,γ=120°,V=0.7342(2)nm3,Z=2,Dc=1.805mg/m3,μ=2.153mm-1,F(000)=408,R=00553,Rw=0.1732;该化合物是分立结构,是由MoO4四面体簇和Ni(en)3八面体簇形成,其中MoO4四面体簇和Ni(en)3八面体簇交替排列,存在较强的氢键作用,结构中分立的手性配合物Ni(en)3的两种对映体构象以MoO4簇为中心对称排布.

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：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：Toinvestigatethetreatmenteffectof2-seleniumbridgedβ-cyclodextrin(2-SeCD),aGPXmimic,onthestrokeofstroke-pronespontaneouslyhypertensiverats(SHRSP),fifty-twoSHRSPof8-weekoldwererandomlydividedintofourgroupsA,B,CandcontrolgroupD.TheratsofgroupsA,B,CandDweregiven1.0%-1.5%NaClmassfractionasdrinkingfluid.Afteronsetofstroke,groupsA,BandCweregivenorally16.05,160.5and1605mg*kg-1*day-1of2-SeCD,respectively,andgroupDwasgivenwaterfor2weeks.Theclinicalscoreofstroke,systolicbloodpressure(SBP),survivaltimeofratswererecordedandthehistopathologicexaminationsoftheirbrainandcarotidarteryweremadeafterdecapitation.Theclinicalscoresofstrokeaftertreatmentwith160.5mg*kg-1*day-1(GroupB)and1605mg*kg-1*day-1(GroupC)of2-SeCDare2.55±0.98and1.98±0.79,respectively,thoseareobviouslylowerthanthatofgroupD(3.41±0.83,p<0.01).ThesurvivaldaysingroupB(10.0±8.6)andgroupC(14.4±7.9)arelongerthanthatforgroupD(4.7±2.9,p<0.01).TheelectronmicroscopestudyshowedthattheendotheliumofcarotidarterywasneartonormalingroupBandgroupC,whileitwasseriouslyinjuredincontrolgroupDandmildlyinjuredingroupA.2-SeCDmayeffectivelybeusedtotreatthestrokeforSHRSP.

简介：Carbonylationofallylhalidescatalyzedbypoly(N-vinyl-2-pyrro-lidone)anchoredpalladiumcatalystaffordsβ,r-butonicacidunderatmo-sphericpressureandatroomtemperature.Theactivityandefficiencyofthecatalystaremuchhigherthanthoseofthereportedcatalystsforthisreaction.

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：ThecrystalgrowthprocessofZn(Leu)SO4·0.5H2OformwaterandacetonewasinvestigatedusingaCalvetmicrocalorimeter.Theheatandtherateofheatproductionduringthecrystalgrowthprocessat293.15K,295.15K,298.15Kand300.15Kweremensured.Onthebasisofexperimentalandcalculatedresults,therateconstantandthekineticparameters(theactivationenergies,thepre-exponential)duringthecrystalgrowthprocesswereobtained.Theresultsshowthatthecrystalgrowthprocesswereobtainged.TheresultsshowthatthecrystalgrowthprocessaccordedwiththeBurton-Cabrera-Franddislocationtheory.

简介：ThespinelLiMn2O4-x(SO4)xcompoundcathodematerialsweresynthesizedbysolid-statereactionofthecalculatedamountsofLiOH·H2O,MnO2andMnSO4.Theresultsoftheelectrochemicaltestdemonstratedthatthesematerialsexhbitedexcellentelectrochemicalproperties.Thehighestreversiblecapacityoftheseseriesofcathodematerialswas-120mAh/g,andafter50cycles,thisreversiblecapacitywasstillaround116mAh/gwithnearly100%reversibleefficiency,whichrevealedthatdopedsulfateioncouldimprovethestructuralstabilityofspinel.

简介：Theoptimalconditionsforthecomplexationreactionofmeso-tetra(3-methoxy-4-hy-droxyphenyl)porphineT(3-M-4HP)Pwithplatinumandrhodiumarepresented.Beer’sLawisobeyedwhentheconcentrationofrhodiumisintherangeof0.45-1.15μg/25mL.Themolarabsorptivityofrhodiumwasfoundtobe1.99×106L·mol-1·cm-1at460nm.ThevalueofεPtwasfoundtobe6.28×105L·mol-1·cm-1bylinearregressionmethod.TheKcoefficientmethodandcompensatingcoefficientwereusedtodetermineplatinumandrhodiumsimultaneoulywithoutremovalormaskingoftheinterferentsinthesample.Theresultsforthedeterminationofplatinumandrhodiuminthemixedsolutionofplatinumandrhodiumaresatisfactory.

简介：RemanspectroscopyisusedasatooltomonitorthereactionbetweenN,N’-di（pmethyl）monothioxamidesand1,3-diaminetrimethyleneandtodetectthereactionintermediate.Byobservingchangesof1024cm-1C=Sbandandappearanceofanewbendataround1720cm-1,thereactionmechanismisdiscussed.

简介：Effectsofself-coilingoforganicmoleculesonintramolecularexciplexformationofcompoundI,inwhichthecarbazolechromophoreandterephthalicacidmethylesteracceptorgrouparelinkedbyone(CH2)10chain,andthedecreaseofthefluorescenceintensitiesofcompoundsⅡ，Ⅲ，andⅣ,inwhichthecarbazolechromophoreand3,5-dinitrobenzoateareconnectedbyonealiphaticchainof(CH2)10(Ⅱ），（CH2）12（Ⅲ）,or(CH2)4(Ⅳ）,havebeenstudiedinthedioxane(DX)-H2Obinarysystem.Theresultsshowthatself-coilingoforganicmoleculesinDX-H2OfacilitatesintramolecularexciplexformationofIandinducesthedecreaseoffluorescenceintensitiesofⅡ,bacauseoftheproximityeffectbroughtaboutbyselfcoilingoforganicmoleculesunderhydrophobic-lipophilicinteraction(HLI)betweentheexcitedcarbazolechromophoreandtheacceptor.SincethesimilareffectsareobservedevenwhentheconcentrationoftheprobesarelessthantheirCAgCs(criticalaggregateconcentrations)intheDX-H2Omixturewiththesameφvalues,formationoftheintermolecularexciplexhasbeenexcluded.Theeffectsarefoundtobestronglydependedonφvalues,indicationthattheyaremainlydrivenbyHLI.Thepropertiesoftheacceptorscanalsoaffecttheintramolecularexciplexformation.Withterephthalicacidmethylestermoietyastheacceptor,thecarbazolechromophoreexhibitsthefluorescencespectraoftheexciplex,whilewith3,5-dinitrobenzoatemoietyastheacceptor,onlythefluorescencespectraofexcitedcarbazolylchromophoreareobserved.

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".