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1、AntiaromaticityGainActivatesTroponeandNon-BenzenoidAromaticsasNormal-Electron-DemandDiels-AlderDienesLucasJ.Karas,aAdamT.Campbell,bIgorV.Alabugin,bJudyI.WuaaDepartmentofChemistry,UniversityofHouston,Houston,TX77204bDepartmentofChemistryandBiochemistry,FloridaState
2、University,Tallahassee,FL32306Correspondence:jiwu@central.uh.eduTableofContents1.ComputedNICS(1)zzandHOMOenergiesfortropone,andtroponewithaq(–1)pointchargeat4,3,and2Åawayfromthecarbonyloxygeninanearlineararrangement.................................................
3、.............................2TableS1.ComputedNICS(1)zzandHOMOenergiesfortropone,andtroponewithaq(–1)pointchargeat4,3,and2Åawayfromthecarbonyloxygeninanearlineararrangement...................................................................22.Computedactivationfree
4、energiesforendovs.exoreactions..........................................................................3TableS2.Computedgas-phaseactivationfreeenergiesfortheendovs.exoDiels-Alderreactionsofmaleimidewith1,2-prot,2,3-prot,3,4,5-prot,and5.Relativefreeenergies(∆Gand∆
5、G‡)areinkcal/mol.........................33.ComputedactivationfreeenergiesinimplicitdichloromethanesolventfortheDiels–Alderreactionsofmaleimidewith4,5-prot,and5........................................................................................................
6、...................4TableS3.ComputedactivationfreeenergiesinimplicitdichloromethanesolventfortheDiels-Alderreactionsofmaleimidewith4,5-prot,and5.Relativefreeenergies(∆Gand∆G‡)areinkcal/mol...........................................44.ComputedNICS(0)πatpointsalongt
7、heintrinsicreactioncoordinate(IRC)oftheDiels–Alderreactionsofmaleimidewith1and2........................................................................................................................................5FigureS1.ComputedNICS(0)π(ppm)andgas-phase∆Evalu
8、es(inkcal/mol)fortheDiels–Alderreactionsofmaleimidewitha)1andb)2........................................................................................
