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：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：Westudythegeneralrepresentationsofpositivepartialtranspose(PPT)statesinCKCMCN.ForthePPTstateswithrank-Nacanonicalformisobtained,fromwhichasufficientseparabilityconditionispresented.

简介：ThispapercharacterizestheirrationalrotaionC^*-algebraassociatedwiththeToeplitxC^*-algebraovertheZ-shapeddomaininC^2inthesenseofthemaximalradicalseries,whichisanisomorphisminvariant.

简介：应用量子化学从头计算和密度泛函理论（DFT）对HO2＋C2H2反应体系的反应机理进行了研究.在B3LYP/6-311G＊＊和CCSD（T）/6-311G＊＊水平上计算了HO2＋C2H2反应的二重态反应势能面.计算结果表明,主要反应方式为自由基HO2的H原子和C2H2分子中的C原子结合,经过一系列异构化,最后分解得到主要产物P1（CH2O＋HCO）.此反应是放热反应,化学反应热为-321.99kJ.mol-1.次要产物为P2（CO2＋CH3）,也是放热反应.

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简介：定义了向量筐函数的C-Stieltjes近似可表示算子，并研究了它的性质。另外，我们定义了向量值函数的近似C-Stieltjes积分，并证明了它的收敛定理。

简介：ＩｎｔｒｏｄｕｃｔｉｏｎＴｈｅｒｅｃｅｎｔｄｉｓｃｏｖｅｒｙｏｆａｃｌａｓｓｏｆｃａｒｂｏｎｃｏｎｔａｉｎｉｎｇｍｏｌｅｃｕｌｅｓｋｎｏｗｎａｓｔｈｅｆｕｌｅｒｅｎｅｓｈａｓｐｒｏｄｕｃｅｄａｓｅｒｉｅｓｏｆｍａｔｅｒｉａｌｓｗｉｔｈａｗｉｄｅｒａｎ...

简介：利用量子化学从头计算法RHF／4-31G基组对氢氰酸的硼氢化反应进行了理论研究．IRC分析表明：氢氰酸与甲硼烷通过“类四中心”过渡态，直接加成生成产物．排除了另两种反应机理的可能性：（1）甲硼烷直接进攻碳-氮π键，经三中心过渡态生成产物；（2）首先形成直线型分子复合物，然后靠分子内氢迁移重排生成产物

简介：研究了不同风速下激光辐照C/C复合材料的氧化速率,利用温度场计算结果,结合氧气在空气中的传质速率,计算了激光辐照下C/C复合材料氧化放热.结果表明,在亚音速的风速下,氧化对C/C复合材料烧蚀的贡献很小,因此,作为激光防护材料,可以忽略C/C复合材料在激光辐照期间的氧化烧蚀.

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简介：bicyclo[2.2.2]与在C-8和C-9的一枚内酯的戒指，atisine类型C20-diterpenoid碱，辛烷C/D戒指系统成功地被综合，用氧化dearomatization/intramolecularDielsAlder反应。

简介：Onenewsesquiterpenecompound,namely,illihenlactoneA（1）,andonenewprenylatedC6–C3compound,illihenryioneH（2）,alongwiththreeknownsesquiterpenes（3–5）wereisolatedfromthestemsofIlliciumhenryi.Thestructuresof1and2wereelucidatedbyspectroscopicevidenceincludingNMR,HRESIMSandcirculardichroism（CD）.Compound2exhibitedaweakinhibitoryratioforbglucuronidasereleaseinducedbyplatelet-activatingfactor（PAF）inratpolymorphonuclearleukocytes（PMNs）invitro.

简介：Anenvironmentallyfriendlyprecursor,adenosine,hasbeenusedasadualsourceofCandNtosynthesizenitrogen-dopedcarboncatalystwith/withoutFe.Ahydrothermalcarbonizationmethodhasbeenusedandwateristhecarbonizationmedia.Themorphologyofsampleswith/withoutFecomponenthasbeencomparedbyHRTEM,andtheresultshowsthatFecanpromotethegraphitizationofcarbon.Furtherelectro-chemicaltestshowsthattheoxygenreductionreaction(ORR)catalyticactivityofFe-containingsample(C–FeN)ismuchhigherthanthatoftheFe-freesample(C–N).Additionally,theintermediatesofC–FeNformedduringeachsyntheticprocedurehavebeenthoroughlycharacterizedbymultiplemethods,andthefunctionofeachprocedurehasbeendiscussed.TheC–FeNsampleexhibitshighelectro-catalyticstabilityandsuperiorelectro-catalyticactivitytowardORRinalkalinemedia,withitshalf-wavepotential20mVlowerthanthatofcommercialPt/C(40wt%).Itisfurtherincorporatedintoalkalinepolymerelectrolytefuelcell(APEFC)asthecathodematerialandledtoapowerdensityof100mW/cm~2.

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简介：LetT=(T(t))t≥0beaboundedC-regularizedsemigroupgeneratedbyAonaBanachspaceXandR(C)bedenseinX.WeshowthatifthereisadensesubspaceYofXsuchthatforeveryx∈Y,σu(A,Cx),thesetofallpointsλ∈iRtowhich(λ-A)^-1Cxcannotbeextendedholomorphically,isatmostcountableandσr(A)NiR=Ф,thenTisstable.AstabilityresultforthecaseofR(C)beingnon-denseisalsogiven.Ourresultsgeneralizetheworkonthestabilityofstronglycontinuoussenfigroups.

简介：Variousagriculturalcropresiduesincludingcornstover,corncob,andsorghumstalkwithamoisturecontentof75wt%weresubjectedtoalongpretreatment(12-60h)withsupercriticalCO2(scCO2),atlowtemperature(50-80℃)andapressureof17.5-25.0Mpa.Thesugaryieldsfromtheenzymatichydrolysis(EH)ofthepretreatedsampleswereasmuchasthree-tofourfoldgreaterthanthoseaffordedbytherawmaterials.However,whenpretreatmentwasconductedwithinashorttime(e.g.0.5h),aspreviouslyreportedintheliterature,onlyaslightincreaseintheEHsugaryieldswasobserved.TheproposedscCO2pretreatmentmechanismdemonstratedtheroleofmoistureinthesystem.Wetting,softening,andswellingwereobservedtomainlyaffectthelignocellulosewhenasuitableamountofwaterwasadded.Finally,thesampleswereanalysedbyX-raydiffractionandscanningelectronmicroscopy,beforeandafterpretreatment,toinvestigatethechangesinthemicroscopicstructureofthebiomass.

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：TwospectralsequencesaredronedrespectivelyforcohomologiesH^P(Ωf1k-,0)andH^P(Af,k-,0)ofsingularitiesofC^∞mappings.Theyarefinitelydimensiionalnewinvarancesunderrightequivalencesandcontacttransformationsrespectively.FormuLaetobecomputedbylinearalgebrsareproved.

简介：Inthispaper,weintroduceaconditionweakerthantheLpdifferentiability,whichwecallCpcondition.Weprovethatifafunctionsatisfiesthisconditionatapoint,thenthereexiststhebestlocalapproximationatthatpoint.WealsogiveanecessaryandsufficientconditionforthatafunctionbeLpdifferentiable.Inaddition,westudytheconvexityofthesetofclusterpointsofthenetofbestappoximationsoff,{Pe(f)}ase→0.