Analysis of One-Bond Se-Se Nuclear Couplings in Diselenides and 1,2-Diselenoles on the Basis of Molecular Orbital Theory Torsional Angular Dependence, Electron Density Influence, and Origin in英文文献资料.docVIP

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Analysis of One-Bond Se-Se Nuclear Couplings in Diselenides and 1,2-Diselenoles on the Basis of Molecular Orbital Theory Torsional Angular Dependence, Electron Density Influence, and Origin in英文文献资料.doc

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Analysis of One-Bond Se-Se Nuclear Couplings in Diselenides and 1,2-Diselenoles on the Basis of Molecular Orbital Theory Torsional Angular Dependence, Electron Density Influence, and Origin in英文文献资料

HindawiPublishingCorporation BioinorganicChemistryandApplications Volume2009,ArticleID381925,9pages doi:10.1155/2009/381925 ResearchArticle AnalysisofOne-BondSe-SeNuclearCouplingsinDiselenides and1,2-DiselenolesontheBasisofMolecularOrbitalTheory: TorsionalAngularDependence,ElectronDensityIn?uence, andOriginin1J(Se,Se) AkitoTanioku,SatokoHayashi,andWaroNakanishi DepartmentofMaterialScienceandChemistry,FacultyofSystemsEngineering,WakayamaUniversity,930Sakaedani, Wakayama640-8510,Japan CorrespondenceshouldbeaddressedtoWaroNakanishi,nakanisi@sys.wakayama-u.ac.jp Received19January2009;Revised15April2009;Accepted8May2009 RecommendedbyVitoLippolis NuclearcouplingsfortheSe-Sebonds, calculatedbyemployingthetripleζbasissetsoftheSlatertypeattheDFTlevel. (1a), which shows the typical torsional angular dependence on φ(CMeSeSeCMe). The dependence explains well the observed Jobsd(Se,Se)ofsmallvalues(≤ 64Hz)forRSeSeR (1)(simplederivativesof 1a)andlargevalues(330–380Hz)observedfor 4-substitutednaphto[1,8-c,d]-1,2-diselenoles(2)whichcorrespondtosymperiplanardiselenides. J(Se,Se:2)becomeslargeras 1 J(Se,Se),areanalyzedonthebasisofthemolecularorbital(MO)theory.Thevaluesare 1 J(Se,Se)arecalculatedmodeledbyMeSeSeMe 1 1 theelectrondensityonSeincreases.Theparamagneticspin-orbittermscontributepredominantly.Thecontributionsareevaluated separatelyfromeachMO(ψi)andeachψi → ψatransition,whereψiandψaareoccupiedandunoccupiedMO’s,respectively.The separateevaluationenablesustorecognizeandvisualizetheoriginandthemechanismofthecouplings. Copyright?2009AkitoTaniokuetal.ThisisanopenaccessarticledistributedundertheCreativeCommonsAttributionLicense, whichpermitsunrestricteduse,distribution,andreproductioninanymedium,providedtheoriginalworkisproperlycited. 1.Introduction Various 1Jobsd (Se, Se) values are reported for alkyl and/orarylderivativesofdimethyldiselenide(1a)(RSeSeR: 1). They are usually small (1Jobsd(Se, Se:1) ≤ 64Hz ; see Indirect nuclear spin-spin coupling constants (J ) provi