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SupportingInformationfor:
StructuralandSubstituentGroupEffectsonMultielectronStandardReductionPotentialsofAromatic
N-heterocycles
MitchellC.Groenenboom,1KarthikeyanSaravanan,1YaqunZhu,1JeffreyM.Carr,1AudeMarjolin,1
GabrielG.Faura,2EricC.Yu,2RaymondN.Dominey,2JohnA.Keith1,*
1DepartmentofChemicalandPetroleumEngineering,UniversityofPittsburgh,Pittsburgh,Pennsylvania
15261,UnitedStates
2DepartmentofChemistry,UniversityofRichmond,Richmond,Virginia23173
TableS1.EnergydifferencesbetweenB3LYP/ACCD//B3LYP/6-31+G*andB3LYP/ACCD//B3LYP/ACCD
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Asseenin
TableS1,thedifferencesinenergiesbetweenB3LYP/ACCD//B3LYP/6-31+G*and
B3LYP/ACCD//B3LYP/ACCDareminimal.
Table1.SubstituentgroupeffectsonabsolutepKasandredoxpotential
PourbaixDiagrams
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FigureS1.Quinolinepourbaixdiagram
FigureS2.2-quinolinepourbaixdiagram
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FigureS3.1,2-diazinepourbaixdiagram
FigureS4.1,3-diazinepourbaixdiagram
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FigureS5.1.4-diazinepourbaixdiagram
FigureS6.1,4-naphthyridinepourbaixdiagram
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FigureS7.1,6-naphthyridinepourbaixdiagram
FigureS8.1,8-naphthyridinepourbaixdiagram
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FigureS9.Phenanthrolinepourbaixdiagram
FigureS10.2,2’-bipyridinepourbaixdiagram
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FigureS11.4,4’-bipyridinepourbaixdiagram
FigureS12.4-Cl-quinolinepourbaixdiagram
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FigureS13.Pteridinepourbaixdiagram
FigureS14.Adeninepourbaixdiagram
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FigureS15.Purinepourbaixdiagram
FigureS16.Benzimidazolepourbaixdiagram
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FigureS17.4-CN-quinolinePourbaixdiagram
FigureS18.MercaptopridinePourbaixdiagram
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FigureS19.2-picolinePourbaixdiagram
FigureS20.3-picolinePourbaixdiagram
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FigureS21.4-picolinePourbaixdiagram
FigureS22.2,6-lutadinePourbaixdiagram
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FigureS23.2,5-lutidinePourbaixdiagram
FigureS24.4-aminopyridinePourbaixdiagram
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FigureS25.N,N-dimethyl-4-aminopyridine
FigureS26.NicotinamidePourbaixdiagram
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FigureS27.4-acetylquinolinePourbaixdiagram