<?xml version="1.0" encoding="utf-8"?>
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  <doc>
    <id>9940</id>
    <completedYear/>
    <publishedYear>2025</publishedYear>
    <thesisYearAccepted/>
    <language>eng</language>
    <pageFirst>386</pageFirst>
    <pageLast>395</pageLast>
    <pageNumber/>
    <edition/>
    <issue>7</issue>
    <volume>103</volume>
    <type>article</type>
    <publisherName/>
    <publisherPlace/>
    <creatingCorporation/>
    <contributingCorporation/>
    <belongsToBibliography>0</belongsToBibliography>
    <completedDate>--</completedDate>
    <publishedDate>--</publishedDate>
    <thesisDateAccepted>--</thesisDateAccepted>
    <title language="eng">Computational Study of the Reactions of CH2 with HCNO and HNCO</title>
    <abstract language="eng">We present a computational approach for screening reaction mechanisms with machine learning estimates of energy barriers. A comprehensive screening of thousands of reactions identified the CH2 reactions with HCNO and HNCO as possible sources of relatively complex organic molecules in space. We report detailed reaction mechanisms, including TS, intermediate, and product energies, calculated with density functional theory and coupled cluster theory. Singlet CH2, located 9 kcal/mol above the triplet ground state, reacts with HCNO or HNCO without a barrier, producing four prod11 ucts: CH2NCHO, N-methyleneformamide, the thermodynamically favored product; NHCHCHO, imine acetaldehyde; NHCHOCH; and (CH2OC)NH, oxiran-2-ylazanide. The lowest energy pathway for CH2 + HCNO, involving a triplet-to-singlet crossing,&#13;
has a barrier of 8 kcal/mol and leads to N -methyleneformamide, imine acetaldehyde, and NHCHOCH. The reaction of triplet CH2 with HNCO has a lowest energy pathway with a barrier of 11 kcal/mol, yielding CH2(CO)NH.</abstract>
    <parentTitle language="eng">Canadian Journal of Chemistry</parentTitle>
    <identifier type="doi">10.1139/cjc-2024-0203</identifier>
    <enrichment key="PeerReviewed">yes</enrichment>
    <enrichment key="AcceptedDate">2024-12-05</enrichment>
    <enrichment key="opus.source">publish</enrichment>
    <author>Hongchen Ji</author>
    <submitter>Anita Ragyanszki</submitter>
    <author>Ragyanszki Anita</author>
    <author>Rene Fournier</author>
    <collection role="institutes" number="vas">Distributed Algorithms and Supercomputing</collection>
    <collection role="projects" number="no-project">no-project</collection>
    <collection role="persons" number="ragyanszki">Ragyanszki, Anita</collection>
  </doc>
</export-example>
