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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

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OECD FORD obor

10403 - Physical chemistry

Projekt

<a href="/cs/project/LTC20062" target="_blank" >LTC20062: Reactivity of negative ions in the gas phase</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2021

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Frontiers in Astronomy and Space Sciences

ISSN

2296-987X

e-ISSN

2296-987X

Svazek periodika

8

Číslo periodika v rámci svazku

OCT 2021

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

16

Strana od-do

752376

Kód UT WoS článku

000749439200001

EID výsledku v databázi Scopus

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