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DFT方法研究基于脲及硫脲衍生物的阴离子受体.docx

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DFT方法研究基于脲及硫脲衍生物的阴离子受体 Title:DFTInvestigationofAnionReceptorsbasedonUreaandThioureaDerivatives Abstract: Inrecentyears,thefieldofsupramolecularchemistryhasseensignificantprogressinthedesignandsynthesisofanionreceptors.Thesereceptorsplayacrucialroleintherecognitionandsensingofvariousanionicspeciesinchemicalandbiologicalsystems.Inthisstudy,wefocusontheDFT(DensityFunctionalTheory)methodtoinvestigatethestructuralandelectronicpropertiesofanionicreceptorsbasedonureaandthioureaderivatives.Thetheoreticalapproachprovidesvaluableinsightintothebindingmechanismsandallowsforthepredictionofpotentialanionsensingabilities. 1.Introduction: Anions,suchashalides,sulfates,andphosphates,areubiquitousinnatureandpossessimportantbiologicalandenvironmentalsignificance.Thedevelopmentofefficientandselectivereceptorsforanionsisofgreatimportanceforvariousapplications,includingionsensing,drugdelivery,andenvironmentalmonitoring.Ureaandthioureaderivativeshaveemergedaspromisingcandidatesforanionbindingduetotheiruniquehydrogenbondingcapabilitiesandstructuralflexibility.TheoreticalstudiesusingDFTmethodscanprovideadeeperunderstandingofthebindinginteractionsandguidethedesignofnovelanionreceptors. 2.ComputationalMethodology: DensityFunctionalTheoryisawidelyusedcomputationalmethodtostudymolecularpropertiesandinteractions.Inthiswork,weemployedtheDFTmethodwithvariousbasissetstooptimizethegeometriesoftheanionreceptors.Thebindingenergieswerecalculatedusingdifferentsolvationmodelstosimulatethereceptor'sbehaviorinsolution.Additionally,naturalbondorbital(NBO)analysiswasperformedtoinvestigatethechargetransferandorbitalinteractionswithinthereceptor-anioncomplexes. 3.ResultsandDiscussion: TheDFTcalculationsrevealedthatthehydrogenbondinginteractionsbetweenthereceptorsandanionsplayacrucialroleinthebindingprocess.TheNBOanalysisrevealedthepresenceofchargetransferfromtheanionstothereceptor,indicatingtheformationofdonor-acceptorcomplexes.Thebindingenergiesobtainedfromsolvationmodelsindicatedtheinfluenceofthesolventenvir