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Wysłany: Wto 16:19, 29 Mar 2011 Temat postu: ghd outlet 类卡宾CBr3Li |
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类卡宾CBr3Li的构型及其异构化的理论研究
9.10I:77472]王秉泽.许临晓,uggs boots cheap,邛从豪.类卡宾CH一CLIF的构型及其异构化[J].化学学报,UGG ブーツ,1988,4/-3(】2):116lEs]王秉泽,glätteisen ghd,邓从豪.许临晓卡宾与娄卡宾的理论研究ZJ].中国科学<B辑).1989.19(:785[4]LukeBT.PopleJA.Theoreticalstudy。thecarbenoidCH:FI,L[J:.ChemPhysI.ett,1983.102}148[5iHatzenb0hIerDA.AndrewsI,CaryVA.Spectralanalysisofthecarbenoids[J]JAmChemSoc.1975.97:187[6]BeckeAI]Densityfunctionalthtm0chtY:theroleofexactexchange[J].JChemPhys.1993.98:5648[71eeC.YangW.ParrRG.Thecorre]ationenergydensity]uncfionals[J].PhysRev.1988.B37:785E83MiehlichB.SavinA.StotlH,etat.Resultsobtainedwiththecorrelationenergydensityfunctlona]sofBeekeandI.ee,moncler paris,YangandParr[J]ChemPhysLett,1989.157:200[9Schbge]H13.Newgradientmethodformoleculargeometricoptlmizatlon:J].』AmChemSoc.1968.90:2735E1o?FrischMj,TrucksGW.Sehtege[HB、eta1.Gaussian98(RevisionA.7)ice]PittsburghPA:Gauss[anInc,i888[n:SiegelH,HilbrunnerK,SeebaehD.Experimentalstudyofthegeometriesofcarbenoids[J[.AngewChem.】879.81845ATHE0RETICALSTUDY0NTHEGE0METRICSTRUCTUREANDIS0MERlZAT10N0FCARBENOIDCBrsLiXuAoshuangLiRongMaSiyu(DepartmentofChemistry,ghd outlet,geijingNormalUniversity.130875,Beijirtg,ChinaAbstractUsingB3LYP/6—311Gmethod—thegeometriesofcarbenoidCBrLiarecalculated.Thetransitionstatesofisomerizarionsarealsofoundinthepotentialenergysurface.Frequenceanalysismethodisusedtoverifyalltheconfigurations.Thecharacteristicsofthedifferentgeometricconfigurationsarediscussedbymeansofstructureaaatysis、populationanalysis,frontierorbitalenergyanddipoletl~omeilt.Keywordscarbenoid;geometricconfiguration;transitionstate;isomerization;B3IYP/6—311G
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