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1、REVIEWpubs.acs.org/CR113ComputationalPredictionofHandCChemicalShifts:AUsefulToolforNaturalProduct,Mechanistic,andSyntheticOrganicChemistry†,§‡,§,†MichaelW.Lodewyk,MatthewR.Siebert,andDeanJ.Tantillo*†DepartmentofChemistry,UniversityofCalifornia—Davis,Davis,California95616,UnitedStates‡DepartmentofCh
2、emistryandBiochemistry,TexasTechUniversity,Lubbock,Texas79409,UnitedStatesbSSupportingInformationCONTENTS5.1.4.RovibrationalEffectsR1.IntroductionA5.2.GeneralMethodsofErrorReductionR1.1.ApplicationsB5.2.1.LinearRegressionR1.2.BasicProceduresD5.2.2.Multi-standardApproachS1.2.1.MoleculeofInterestD5.3.
3、ComputationalMethodsS1.2.2.ReferenceCompoundD5.3.1.GeometryOptimizationMethodsS2.SourcesofErrorE5.3.2.IsotropicShieldingConstantMethodsS5.3.3.OurBottomLineS2.1.ElectronCorrelationE6.ConclusionS2.2.SolventandOtherIntermolecularInteractionsFAppendix:LinearRegressionScalingFactorsS2.3.ConformationalMo
4、bilityFAssociatedContentS2.4.RovibrationEffectsFAuthorInformationS2.5.Heavy-AtomEffectsFBiographiesS3.MethodsforReducingErrorGAcknowledgmentT3.1.CorrelatedComputationalMethodsGReferencesT3.2.SolvationModelingG3.3.ConformationalAveragingH3.4.VibrationalAveragingI1.INTRODUCTION3.5.Heavy-AtomCalculation
5、sIQuantummechanicalcalculationsofmagneticbehaviorin3.6.LinearRegressionJmoleculesarepresentintheliteraturedatingatleastasfarbackasLondon’streatmentofdiamagneticanisotropyinaromaticcom-3.7.EmpiricallyParametrizedComputational1poundsin1937.Intheearly1950s,RamseypublishedaseriesofMethodsKeightpapersde
6、lineatingequationsusedtocalculateNMR3.8.SummaryofBestPracticestoEliminateErrorKchemicalshiftandspinspincouplingconstants.2By1963,4.ComputationalMethodsKHameka’sthoroughaccountonthestateofquantumchemistry4.1.MethodsforDeterminingGeometryKatthetimedescribedequationsformagneticsusceptibilitiesand4.1.
7、1.MoleculeswithaSingle(Contributing)otherquantitiesrelatedtomagneticresonance,aswellasnumerous3othermolecularproperties.However,routinedeterminationofConformationKisotropicshieldingconstants(andthuschemical
