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UV and IR Photochemistries of Malonaldehyde Trapped in Cryogenic Matrices

dc.rights.licenseopenen_US
hal.structure.identifierEnvironnements et Paléoenvironnements OCéaniques [EPOC]
dc.contributor.authorTRIVELLA, Aurelien
IDREF: 12328371X
dc.contributor.authorWASSERMANN, T.
hal.structure.identifierPhysical Chemistry
dc.contributor.authorMANCA TANNER, C.
dc.contributor.authorLÜTTSCHWAGER, N.
hal.structure.identifierPhysique des interactions ioniques et moléculaires [PIIM]
dc.contributor.authorCOUSSAN, Stéphane
dc.date.accessioned2024-05-17T11:56:17Z
dc.date.available2024-05-17T11:56:17Z
dc.date.issued2018-02-20
dc.identifier.issn1089-5639en_US
dc.identifier.urihttps://oskar-bordeaux.fr/handle/20.500.12278/199923
dc.description.abstractEnUV and IR photochemistries of malonaldehyde, the simplest molecule exhibiting an intramolecular proton exchange, have been studied in four cryogenic matrices at 4.3 K, N2, Ne, Ar, and Xe. Samples have been irradiated using a UV and IR OPO type tunable laser, and with a broad band UV mercury lamp. UV and IR spectra have been recorded and compared with theoretical calculations carried out at the SAC–CI/6-31++G(d,p) (UV transitions) and B3LYP/6-311++G(2d,2p) (IR spectra) levels of theory. After deposition, the intramolecularly H-bonded form is found exclusively, while several open forms are formed upon UV irradiation. These open forms show ability to interconvert upon UV irradiation too. Some of them are also able to isomerize upon selective IR irradiations. The whole set of results allowed us to identify seven isomers among the eight postulated. The photodynamics of the electronic relaxation of malonaldehyde have also been investigated. By following the decay or rise of suited specific vibrational bands in the IR spectra, and by comparing the results with an earlier study of the homologous acetylacetone, we deduced that the electronic relaxation of malonaldehyde proceeds through singlet states, most probably through a 3-fold conical intersection, as postulated from theoretical calculations. In contrast with acetylacetone, malonaldehyde does not show fragmentation after UV excitation.
dc.language.isoENen_US
dc.subject.enDeposition
dc.subject.enIrradiation
dc.subject.enIsomerization
dc.subject.enMolecular structure
dc.subject.enNitrogen
dc.title.enUV and IR Photochemistries of Malonaldehyde Trapped in Cryogenic Matrices
dc.typeArticle de revueen_US
dc.identifier.doi10.1021/acs.jpca.7b11980en_US
dc.subject.halChimieen_US
dc.subject.halChimie/Chimie théorique et/ou physiqueen_US
bordeaux.journalJournal of Physical Chemistry Aen_US
bordeaux.page2376-2393en_US
bordeaux.volume122en_US
bordeaux.hal.laboratoriesEPOC : Environnements et Paléoenvironnements Océaniques et Continentaux - UMR 5805en_US
bordeaux.issue9en_US
bordeaux.institutionUniversité de Bordeauxen_US
bordeaux.institutionCNRSen_US
bordeaux.teamLPTCen_US
bordeaux.peerReviewedouien_US
bordeaux.inpressnonen_US
bordeaux.import.sourcehal
hal.identifierhal-02102386
hal.version1
hal.popularnonen_US
hal.audienceInternationaleen_US
hal.exportfalse
workflow.import.sourcehal
dc.rights.ccPas de Licence CCen_US
bordeaux.COinSctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Journal%20of%20Physical%20Chemistry%20A&rft.date=2018-02-20&rft.volume=122&rft.issue=9&rft.spage=2376-2393&rft.epage=2376-2393&rft.eissn=1089-5639&rft.issn=1089-5639&rft.au=TRIVELLA,%20Aurelien&WASSERMANN,%20T.&MANCA%20TANNER,%20C.&L%C3%9CTTSCHWAGER,%20N.&COUSSAN,%20St%C3%A9phane&rft.genre=article


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