求助支撑材料：Rationaldesignofcovalentheptazineframeworkphotocatalystswithhighoxidationabilitythroughreacti.docx

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1、NO12311234567891011121314151617181920212223Rationa1designofcova1entheptazineframeworkphotocata1ystswithhighoxidationabi1itythroughreaction-dependentstrategy1inyuanWenab,Mingtao1ia,JinwenShia*,TaoYub,Yingzhe1iub*,Maochang1iua,ZhaohuiZhouc,*,1iejinGuoaaInternationa1ResearchCenterforRenewab1eEnergy,Sta

2、teKey1aboratoryofMu1tiphaseF1owinPowerEngineering,Xi,anJiaotongUniversity,Xi,an710049,P.R.ChinabStateKey1aboratoryofF1uorine&NitrogenChemica1s,Xi,anModemChemistryResearchInstitute,Xian710065,P.R.ChinacDepartmentofChemica1Engineering,Schoo1ofWaterandEnvironment,Chang,anUniversity,Xi,an710064,P.R.Chin

3、a1000000-100000110000-10001100:10：ThenumberofamidegroupsFig.S1Diagramofthesemo1ecu1arc1asseswithvariousnumbersofamidegroupsandtheirrespectivenumbers.Tab1eS169Mo1ecu1esafterp1anarstructurescreeningSmi1esMo1ecu1eSI0NC(=O)c1cnc(C(N)=O)cn14.66E-081Cn1ncc(C(N)=O)c1C(N)=O0.0447852NC(=O)c1ncnHc1C(N)=O2.93E

4、-083NC(=O)c1nc(N)sc1C(N)=O3.02E-084NC(=O)C(N)=O5NC(=O)c1nnHnc1C(N)=O4.38E-080.0008886NC(=O)c1cc(C(N)=O)fnHn12.24E-087NC(=O)NC(N)=O8Cc1nc(C(N)=O)c(C(N)=O)nH19NC(=O)NC(=O)NC(N)=O10NC(=O)c1none1C(N)=OHNC(=O)C=CC(N)=O0.028862NH2HHNYWtS2-65e-8OOO/0、)3.28E-08OH2N1-58E-08O212NC(=O)C=CC(N)=O4.64E-0813Cn1cnc

5、(C(N)=O)c1C(N)=O0.03203714NC(=O)c1non+(f-)c1C(N)=O2.84E-0815NC(=O)c1ccnnc1C(N)=O16NC(=O)C=C(N)C(N)=O0.03145917NC(=O)NC(=O)C(N)=O2.39E-0818NC(=O)NC(=O)NC(=O)C(N)=O3.01E-0819NC(=O)c1cnHc(C(N)=O)n120NC(=O)N(O)C(N)=O1.74E-0821NC(=O)c1cc(C(N)=O)ncn13.26E-0822NC(=O)C#CC(N)=O7.98E-091.66E-0824NC(=O)N=C(NC(

6、N)=O)NC(N)=O2.57E-0825NC(=O)c1cc(N)cc(C(N)=O)c10.026390.02078126NC(=O)c1ccc(C(N)=O)cc1OxfNH227Cc1nsc(C(N)=O)c1C(N)=O28NC(=O)c1cc(C1)cc(C(N)=O)n12.99E-0829NC(=O)c1cncc(C(N)=O)c10.01830830NC(N)=O31NC(=O)c1cccnc1C(N)=O7.27E-0832COc1cc(C(N)=O)nc(C(N)=O)c10.02115233NC(=O)c1ccc(C(N)=O)nc10.00578934NC(=O)c

7、1cc(O)cc(C(N)=O)c135Cc1onc(C(N)=O)c1C(N)=O0.0200990.03224636NC(=O)c1cccc(C(N)=O)c10.02668537NC(=O)c1ccc(C(N)=O)nH11.83E-0838NC(=O)c1cccc(C(N)=O)n12.09E-080.02657940NC(=O)c1ncsc1C(N)=O4.08E-0841NC(=0)C0c1cccc(C(N)=O)c10.0295642NC(=O)c1ccc(C(N)=O)o12.78E-080.00597644NC(=O)c1cnHc(C(N)=O)c145NC(=O)c1csc

8、(C(N)=O)c12.07E-0846NC(=O)Nc1ncc(C(N)=O)s12.53E-0847NC(=O)Nc1cccc(C(N)=O)n12.46E-0848Cn1cc(NC(N)=O)c(C(N)=O)n10.02271849NC(=O)Nc1nc(C(N)=O)cs13.11E-0850NC(=O)c1ccc(C(N)=O)c(N)c10.0298342.46E-0853NC(=O)c1ccc(C(N)=O)s154NC(=O)N=NC(N)=O1.66E-0855NC(=O)N=NC(N)=O1.73E-0856NC(=O)Nc1CCC(NC(N)=O)CC1tOV”,-35

9、e857Cc1CC(C(N)=O)CC(C(N)=O)C10.04631458NC(=O)Nc1cccc(C(N)=O)c10.0072890.02592260Cc1C(C(N)=O)SC(C(N)=O)C1C0.04534861NC(=O)c1cccc(C(N)=O)c1F3.78E-0862Cc1CC(NC(N)=O)CCC1C(N)=O0.0438663Cc1CC(C(N)=O)CCC1NC(N)=O0.02594567NC(=O)Nc1ccc(F)c(C(N)=O)c1oH1.55E-0868NC(=O)c1nnc(C(N)=O)nn12.88E-08Tab1eS2TheCOmPUtC

10、denergyOfreactantsandPrOdUCISReactantsProductsIDE(eV)IDE(eV)NH3-19.53CHF-1P-264.70H2O-14.22CHF-11-505.15AO-47.83CHF-12-474.8111“32.32CHF-13-439.0212-123.02CHF-14-594.9313-111.31CHF-15-352.9514-156.77CHF-16-320.7315-88.47CHF-17-310.9816-79.3617-78.24一1P-67.3一一5CHF-15CHF-16CHF-176Fig.S2ThePDOSofCHF-11,CHF-12,CHF-14,CHF-15,CHF-16,andCHF-17;1H,1Cand1Nrepresent7thehydrogen,carbonandnitrogenatomsin1inkerstructures,whi1etheHCandHNmeanthecarbonand1nitrogenatomsinheptazines;