Počet záznamů: 1  

Effects of collision energy and vibrational excitation of CH3+ cations on its reactivity with hydrocarbons: But-2-yne CH3CCCH3 as reagent partner

  1. 1.
    SYSNO ASEP0482743
    Druh ASEPJ - Článek v odborném periodiku
    Zařazení RIVJ - Článek v odborném periodiku
    Poddruh JČlánek ve WOS
    NázevEffects of collision energy and vibrational excitation of CH3+ cations on its reactivity with hydrocarbons: But-2-yne CH3CCCH3 as reagent partner
    Tvůrce(i) Cernuto, A. (IT)
    Lopes, A. (FR)
    Romanzin, C. (FR)
    de Miranda, B. C. (FR)
    Ascenzi, D. (IT)
    Tosi, P. (IT)
    Tonachini, G. (IT)
    Maranzana, A. (IT)
    Polášek, Miroslav (UFCH-W) RID, ORCID
    Žabka, Ján (UFCH-W) RID, ORCID, SAI
    Alcaraz, Ch. (FR)
    Číslo článku154302
    Zdroj.dok.Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
    Roč. 147, č. 15 (2017)
    Poč.str.14 s.
    Jazyk dok.eng - angličtina
    Země vyd.US - Spojené státy americké
    Klíč. slovatitans upper-atmosphere ; dielectric barrier discharge ; main-group thermochemistry ; ion-molecule reactions ; basis-set convergence
    Vědní obor RIVCF - Fyzikální chemie a teoretická chemie
    Obor OECDPhysical chemistry
    CEPLD14024 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy
    GA17-14200S GA ČR - Grantová agentura ČR
    Institucionální podporaUFCH-W - RVO:61388955
    UT WOS000413398700039
    EID SCOPUS85031736473
    DOI10.1063/1.4990514
    AnotaceThe methyl carbocation is ubiquitous in gaseous environments, such as planetary ionospheres, cometary comae, and the interstellar medium, as well as combustion systems and plasma setups for technological applications. Here we report on a joint experimental and theoretical study on the mechanism of the reaction CH3+ + CH3CCCH3 (but-2-yne, also known as dimethylacetylene), by combining guided ion beam mass spectrometry experiments with ab initio calculations of the potential energy hypersurface. Such a reaction is relevant in understanding the chemical evolution of Saturn's largest satellite, Titan. Two complementary setups have been used: in one case, methyl cations are generated via electron ionization, while in the other case, direct vacuum ultraviolet photoionization with synchrotron radiation of methyl radicals is used to study internal energy effects on the reactivity. Absolute reactive cross sections have been measured as a function of collision energy, and product branching ratios have been derived. The two most abundant products result from electron and hydride transfer, occurring via direct and barrierless mechanisms, while other channels are initiated by the electrophilic addition of the methyl cation to the triple bond of but-2-yne. Among the minor channels, special relevance is placed on the formation of C5H7+, stemming from H-2 loss from the addition complex. This is the only observed condensation product with the formation of new C-C bonds, and it might represent a viable pathway for the synthesis of complex organic species in astronomical environments and laboratory plasmas. Published by AIP Publishing.
    PracovištěÚstav fyzikální chemie J.Heyrovského
    KontaktMichaela Knapová, michaela.knapova@jh-inst.cas.cz, Tel.: 266 053 196
    Rok sběru2018
Počet záznamů: 1  

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