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Photoisomerization of IC3N — An experimental and theoretical study

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cris.lastimport.scopus2024-02-12T20:06:41Z
dc.abstract.enHere we present the results of a joint spectroscopic and quantum chemical study on the photochemistry of 3-iodo-2-propynenitrile (iodocyanoacetylene, IC3N). Vacuum-UV photolysis of the compound isolated in solid argon was explored. Calculations, carried out at the DFT and/or coupled-cluster level of theory, provided essential data concerning the thermodynamic stabilities, vibrational and electronic energy levels, ionization potentials, and electron affinities of IC3N-stoichiometry isomers and ions. The photochemical formation of thus far unknown species IC2NC and ICNC2 has been evidenced by the experiment and rationalized based on a detailed theoretical approach, involving the excited-state potential energy surfaces.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorKołos, Robert
dc.contributor.authorTurowski, M.
dc.contributor.authorGuillemin, J.-C.
dc.contributor.authorGuzik, A.
dc.contributor.authorGronowski, Marcin
dc.date.accessioned2024-01-25T16:36:34Z
dc.date.available2024-01-25T16:36:34Z
dc.date.issued2020
dc.description.financeNie dotyczy
dc.description.volume395
dc.identifier.doi10.1016/J.JPHOTOCHEM.2020.112470
dc.identifier.issn1010-6030
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/115836
dc.identifier.weblinkhttps://pdf.sciencedirectassets.com/271395/1-s2.0-S1010603020X00062/1-s2.0-S1010603020302690/main.pdf
dc.languageeng
dc.pbn.affiliationphysical sciences
dc.relation.ispartofJournal of Photochemistry and Photobiology A: Chemistry
dc.relation.pages112470
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.titlePhotoisomerization of IC3N — An experimental and theoretical study
dc.typeJournalArticle
dspace.entity.typePublication