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1、SupportingInformationC−CActivationtoBNB-EmbeddedIndenophenanthrenes.ElectronicStructureandReactivityChaopengHu,LuluGuo,JianyingZhang,ChunmingCuiStateKeyLaboratoryofElemento-OrganicChemistryandCollegeofChemistry,NankaiUniversity,Tianjin300071,People’sRepublicofCh
2、inaTableofContentsExperimentalSectionS2X-rayCrystallographicAnalysisS5ComputationalDetailsS5TableS1-S6S5FigureS1-S5S7NMRSpectraS10ReferencesS32S1ExperimentalSectionGeneralInformation.AllreactionswereperformedunderargonatmosphereusingstandardSchlenklineandglovebo
3、xtechniques.AllsolventswerepurifiedwithM-BraunSolvent11311PurificationSystemandthenweredriedbyNa/Kalloy.H,C,BNMRspectrawererecorded1onaBruker400MHzspectrometersatambienttemperature,usuallyinC6D6withMe4Si(H,1311C)andBF3·Et2O(B)asinternalstandards,andthechemicalsh
4、ift(δ)arereportedinpartspermillion(ppm).Allcommerciallyavailablechemicalswereemployedasreceivedifnotstatedotherwise.TheUV-visspectrawererecordedonaShimadzuUV-2450spectrometer.FluorescencespectrawereobtainedwithaVARIANCARYEclipsespectrometer.HighresolutionESImass
5、experimentswereoperatedonanIonSpecFT-ICRmassspectrometerwithESIresource.ElementalanalyseswerecarriedoutonanElementarVarioELanalyzer.ThestartingmaterialBNphenanthrenechloride,1a–cand2a–cwerepreparedaccordingtotheS1literatureprocedures.Preparationof3a.Asolutionof2
6、a(1.40g,3.0mmol)or2a'(1.31g,3.0mmol)indegassedtoluene(30mL)wasaddedtotheflaskcontainingfreshlypreparedpotassiumgraphite(0.89g,6.6mmol)at–78℃.Thereactionmixturewasallowedtowarmuptoroomtemperatureandstirredfor10h.Solventswereremovedundervacuumandn-hexane(60mL)wast
7、ransferredtotheremainingresidual.Itwasfilteredoff.Evaporationofsolventsandsubsequentrecrystallizationfromn-hexaneat–40℃gave3aasyellowpowder(0.77g,83%;o165%from2a').Mp:95-97C(dec).HNMR(400MHz,C6D6):δ8.61(d,J=8.0Hz,1H,H-4),8.14(t,J=8.0Hz,2H,H-6andH-9),7.57(d,J=8.0
8、Hz,1H,H-11),7.52-7.43(m,1H,H-7),7.31(s,1H,H-12),7.29(t,J=8.0Hz,1H,H-5),7.25(t,J=8.0Hz,1H,H-10),7.15-7.1013(m,1H,H-8),6.94(s,1H,H-13),2.63(s,3H,H-2),2.22(s,3H,H-3),1.0
