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dc.contributor.authorKuş, Nihal
dc.contributor.authorReva, Igor
dc.contributor.authorBayarı, Sevgi
dc.contributor.authorFausto, Rui
dc.date.accessioned2019-10-20T09:13:33Z
dc.date.available2019-10-20T09:13:33Z
dc.date.issued2012
dc.identifier.issn0022-2860
dc.identifier.urihttps://dx.doi.org/10.1016/j.molstruc.2011.10.023
dc.identifier.urihttps://hdl.handle.net/11421/16966
dc.descriptionWOS: 000300076200012en_US
dc.description.abstractThe infrared spectrum of triclosan [or 5-chloro-2-(2,4-dichlorophenoxy)phenol] isolated in a low temperature (similar to 15 K) argon matrix has been recorded and assigned with help of DFT claculations undertaken with the B3LYP functional and the 6-311++G(d,p) basis set. The obtained spectrum doubtlessly exhibits the characteristic vibrational signature of the neutral (phenol) form of the compound, which exists in two different conformations (forms I and II) in the matrix, in a I: II population ratio of ca. 0.75. Upon broadband UV irradiation of the matrix-isolated triclosan with unfiltered light provided by a xenon arc lamp, formation of 2,8-dichlorodibenzo-p-dioxin (2,8-DCDD) was observed, together with HCl. The reaction seems to occur through initial photoproduction of the triclosan phenol radical derivative, and involve in the initial step participation of dissociative (pi sigma*) excited states along the OH stretching coordinate, as observed previously for other phenol derivatives. The photochemically detached hydrogen atom derived from triclosan may then react with the closest located chlorine atom in the triclosan molecule to yield HCl and a biradical species, which can subsequently undergo a ring-closure reaction by intramolecular recombination, leading to the observed 2,8-DCDDen_US
dc.description.sponsorshipPortuguese Science Foundation [PTDC/QUI/71203/2006, FCOMP-01-0124-FEDER-007458, PTDC/QUI-QUI/111879/2009]; QREN-COMPETE-UEen_US
dc.description.sponsorshipFinancial support from the Portuguese Science Foundation (Projects PTDC/QUI/71203/2006 - No. FCOMP-01-0124-FEDER-007458 and PTDC/QUI-QUI/111879/2009, co-funded by QREN-COMPETE-UE) is acknowledged.en_US
dc.language.isoengen_US
dc.publisherElsevier Science BVen_US
dc.relation.isversionof10.1016/j.molstruc.2011.10.023en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectTriclosanen_US
dc.subjectPhotochemistryen_US
dc.subjectMatrix-Isolation Ir Spectroscopyen_US
dc.subjectDft Calculationsen_US
dc.subject2,8-Dichlorodibenzo-P-Dioxinen_US
dc.titleIn situ photoproduction of dichlorodibenzo-p-dioxin from non-ionic triclosan isolated in solid argonen_US
dc.typearticleen_US
dc.relation.journalJournal of Molecular Structureen_US
dc.contributor.departmentAnadolu Üniversitesi, Fen Fakültesi, Fizik Bölümüen_US
dc.identifier.volume1007en_US
dc.identifier.startpage88en_US
dc.identifier.endpage94en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.contributor.institutionauthorKuş, Nihal


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