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1、Articlepubs.acs.org/estOxidativeDegradationofDecabromodiphenylEther(BDE209)byPotassiumPermanganate:ReactionPathways,Kinetics,andMechanismsAssistedbyDensityFunctionalTheoryCalculations††JiaqiShi,RuijuanQu,MingbaoFeng,XinghaoWang,LianshengWang,ShaoguiYang,
2、*andZunyaoWang*StateKeyLaboratoryofPollutionControlandResourcesReuse,SchoolofEnvironment,NanjingUniversity,No.163XianlinAvenue,QixiaDistrict,Nanjing,Jiangsu210023,People’sRepublicofChina*SSupportingInformationABSTRACT:Thisstudyfoundthatdecabromodiphenyle
3、ther(BDE209)couldbeoxidizedeffectivelybypotassiumpermanganate(KMnO4)insulfuricacidmedium.Atotalof15intermediateoxidativeproductsweredetected.Thereactionpathwayswereproposed,whichprimarilyincludedcleavageoftheetherbondtoformpentabromophenol.Directoxidation
4、onthebenzeneringalsoplayedanimportantrolebecausehydroxylatedpolybrominateddiphenylethers(PBDEs)wereproducedduringtheoxidationprocess.Thedegradationoccurreddramaticallyinthefirstfewminutesandfittedpseudo-first-orderkinetics.Increasingthewatercontentdecelerat
5、edthereactionrate,whereasincreasingthetemper-aturefacilitatedthereaction.Inaddition,densityfunctionaltheory(DFT)wasemployedtodeterminethefrontiermolecularorbital(FMO)andfrontierelectrondensity(FED)ofBDE209andtheoxidativeproducts.Thetheoreticalcalculation
6、resultsconfirmedtheproposedreactionpathways.■INTRODUCTIONAlthoughPBDEscanbedegradedbydifferentmethods,such2324,25asultraviolet(UV)photolysis,reductivedegradation,andAsanimportantclassofbrominatedflameretardants,poly-22,26,27biodegradation,othertreatmentmeth
7、odsarestillbrominateddiphenylethers(PBDEs)areextensivelyused,and28requered.Oxidationiscommonlyusedtoremoveorganiccon-largeamountshavebeenreleasedintotheenvironment.PBDEstaminants.Numerousstudieshaveshownthatcommonoxidantshavebeendetectedinsoil,sediment,a
8、ir,water,andorganisms1−8canbeusedtotreatemergingmicropollutantscontainingaroundtheworld,evenintheArcticandAntarctica.PBDEs29,30electron-richmoieties,butthesestudiesprimarilyfocusedonhavesimilarstructuresandpropertiestoothe
