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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,[link widoczny dla zalogowanych]，邛从豪．类卡宾CH一CLIF的构型及其异构化[J]．化学学报,[link widoczny dla zalogowanych]，1988，4／-3(】2)：116lEs]王秉泽,[link widoczny dla zalogowanych]，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,[link widoczny dla zalogowanych]，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,[link widoczny dla zalogowanych]，geijingNormalUniversity．130875，Beijirtg，ChinaAbstractUsingB3LYP／6—311Gmethod—thegeometriesofcarbenoidCBrLiarecalculated．Thetransitionstatesofisomerizarionsarealsofoundinthepotentialenergysurface．Frequenceanalysismethodisusedtoverifyalltheconfigurations．Thecharacteristicsofthedifferentgeometricconfigurationsarediscussedbymeansofstructureaaatysis、populationanalysis，frontierorbitalenergyanddipoletl~omeilt．Keywordscarbenoid；geometricconfiguration；transitionstate；isomerization；B3IYP／6—311G
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