Experimental and Computational Studies on the Reactivity of Methanimine Radical Cation (H2CNH+•) and its Isomer Aminomethylene (HCNH2+•) with C2H2

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F21%3A00546962" target="_blank" >RIV/61388955:_____/21:00546962 - isvavai.cz</a>
Result on the web
<a href="http://hdl.handle.net/11104/0323336" target="_blank" >http://hdl.handle.net/11104/0323336</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3389/fspas.2021.752376" target="_blank" >10.3389/fspas.2021.752376</a>

Result language
angličtina
Original language name
Experimental and Computational Studies on the Reactivity of Methanimine Radical Cation (H2CNH+•) and its Isomer Aminomethylene (HCNH2+•) with C2H2
Original language description
Experimental and theoretical studies are presented on the reactivity of the radical cation isomers H2CNH+• (methanimine) and HCNH2+• (aminomethylene) with ethyne (C2H2). Selective isomer generation is performed via dissociative photoionization of suitable neutral precursors as well as via direct photoionization of methanimine. Reactive cross sections (in absolute scales) and product branching ratios are measured as a function of photon and collision energies. Differences between isomers’ reactivity are discussed in light of ab-initio calculations of reaction mechanisms. The major channels, for both isomers, are due to H atom elimination from covalently bound adducts to give [C3NH4]+. Theoretical calculations show that while for the reaction of HCNH2+• with acetylene any of the three lowest energy [C3NH4]+ isomers can form via barrierless and exothermic pathways, for the H2CNH+• reagent the only barrierless pathway is the one leading to the production of protonated vinyl cyanide (CH2CHCNH+), a prototypical branched nitrile species that has been proposed as a likely intermediate in star forming regions and in the atmosphere of Titan. The astrochemical implications of the results are briefly addressed.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry

Project
<a href="/en/project/LTC20062" target="_blank" >LTC20062: Reactivity of negative ions in the gas phase</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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