Matches in SemOpenAlex for { <https://semopenalex.org/work/W249154951> ?p ?o ?g. }
- W249154951 endingPage "1406" @default.
- W249154951 startingPage "1399" @default.
- W249154951 abstract "Octachlorodibenzodioxin (OCDD) forms spontaneously from pentachlorophenol (PCP) on the surfaces of Fe(III)-saturated smectite clay. (1) Here, we used in situ Fourier transform infrared (FTIR) methods and quantum mechanical calculations to determine the mechanism by which this reaction is initiated. As the clay was dehydrated, vibrational spectra showed new peaks that grew and then reversibly disappeared as the clay rehydrated. First-principle density functional theory calculations of hydrated Fe/PCP clusters reproduced these transient FTIR peaks when inner-sphere complexation and concomitant electron transfer produced Fe(II) and PCP radical cations. Thus, our experimental (FTIR) and theoretical (quantum mechanical) results mutually support the hypothesis that OCDD formation on Fe-smectite surfaces is initiated by the reversible formation of metastable PCP radical cations via single-electron transfer from PCP to Fe(III). The negatively charged clay surface apparently selects for this reaction mechanism by stabilizing PCP radical cations." @default.
- W249154951 created "2016-06-24" @default.
- W249154951 creator A5001050390 @default.
- W249154951 creator A5030296563 @default.
- W249154951 creator A5049822836 @default.
- W249154951 creator A5058030713 @default.
- W249154951 creator A5059351364 @default.
- W249154951 creator A5064042293 @default.
- W249154951 date "2011-01-21" @default.
- W249154951 modified "2023-09-25" @default.
- W249154951 title "Pentachlorophenol Radical Cations Generated on Fe(III)-Montmorillonite Initiate Octachlorodibenzo-<i>p</i>-dioxin Formation in Clays: Density Functional Theory and Fourier Transform Infrared Studies" @default.
- W249154951 cites W1487880305 @default.
- W249154951 cites W1967974539 @default.
- W249154951 cites W1968189014 @default.
- W249154951 cites W1973466087 @default.
- W249154951 cites W1973934867 @default.
- W249154951 cites W1984327540 @default.
- W249154951 cites W1991942693 @default.
- W249154951 cites W1992174405 @default.
- W249154951 cites W1999943753 @default.
- W249154951 cites W2005765449 @default.
- W249154951 cites W2006751082 @default.
- W249154951 cites W2020267560 @default.
- W249154951 cites W2022857201 @default.
- W249154951 cites W2023271753 @default.
- W249154951 cites W2028489371 @default.
- W249154951 cites W2029326450 @default.
- W249154951 cites W2038739534 @default.
- W249154951 cites W2040936422 @default.
- W249154951 cites W2041422637 @default.
- W249154951 cites W2043074676 @default.
- W249154951 cites W2044056141 @default.
- W249154951 cites W2055549660 @default.
- W249154951 cites W2056106947 @default.
- W249154951 cites W2058244801 @default.
- W249154951 cites W2064902160 @default.
- W249154951 cites W2067711518 @default.
- W249154951 cites W2068036620 @default.
- W249154951 cites W2073217357 @default.
- W249154951 cites W2074222948 @default.
- W249154951 cites W2077246313 @default.
- W249154951 cites W2085246805 @default.
- W249154951 cites W2087718384 @default.
- W249154951 cites W2090030606 @default.
- W249154951 cites W2094436858 @default.
- W249154951 cites W2100819226 @default.
- W249154951 cites W2140950290 @default.
- W249154951 cites W2143981217 @default.
- W249154951 cites W2165061182 @default.
- W249154951 doi "https://doi.org/10.1021/es103324z" @default.
- W249154951 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/3094738" @default.
- W249154951 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21254769" @default.
- W249154951 hasPublicationYear "2011" @default.
- W249154951 type Work @default.
- W249154951 sameAs 249154951 @default.
- W249154951 citedByCount "39" @default.
- W249154951 countsByYear W2491549512012 @default.
- W249154951 countsByYear W2491549512014 @default.
- W249154951 countsByYear W2491549512015 @default.
- W249154951 countsByYear W2491549512016 @default.
- W249154951 countsByYear W2491549512017 @default.
- W249154951 countsByYear W2491549512018 @default.
- W249154951 countsByYear W2491549512019 @default.
- W249154951 countsByYear W2491549512020 @default.
- W249154951 countsByYear W2491549512021 @default.
- W249154951 countsByYear W2491549512022 @default.
- W249154951 countsByYear W2491549512023 @default.
- W249154951 crossrefType "journal-article" @default.
- W249154951 hasAuthorship W249154951A5001050390 @default.
- W249154951 hasAuthorship W249154951A5030296563 @default.
- W249154951 hasAuthorship W249154951A5049822836 @default.
- W249154951 hasAuthorship W249154951A5058030713 @default.
- W249154951 hasAuthorship W249154951A5059351364 @default.
- W249154951 hasAuthorship W249154951A5064042293 @default.
- W249154951 hasBestOaLocation W2491549512 @default.
- W249154951 hasConcept C113196181 @default.
- W249154951 hasConcept C120665830 @default.
- W249154951 hasConcept C121332964 @default.
- W249154951 hasConcept C123669783 @default.
- W249154951 hasConcept C127413603 @default.
- W249154951 hasConcept C145148216 @default.
- W249154951 hasConcept C147597530 @default.
- W249154951 hasConcept C147789679 @default.
- W249154951 hasConcept C152365726 @default.
- W249154951 hasConcept C153642686 @default.
- W249154951 hasConcept C158355884 @default.
- W249154951 hasConcept C160892712 @default.
- W249154951 hasConcept C178790620 @default.
- W249154951 hasConcept C179104552 @default.
- W249154951 hasConcept C185592680 @default.
- W249154951 hasConcept C199289684 @default.
- W249154951 hasConcept C2777515222 @default.
- W249154951 hasConcept C2779912340 @default.
- W249154951 hasConcept C40212044 @default.
- W249154951 hasConcept C42360764 @default.
- W249154951 hasConcept C89464430 @default.
- W249154951 hasConcept C96444392 @default.
- W249154951 hasConceptScore W249154951C113196181 @default.