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Context <p>The reaction between HCNO and C<sub>6</sub>H<sub>5</sub> is of relevance in environments such as combustion and atmospheric chemistry, where both species are known to coexist. In this study, we report the reaction mechanism and kinetics of their gas-phase reaction. The reaction proceeds via the addition of C<sub>6</sub>H<sub>5</sub> to the carbon atom of HCNO, forming a pre-reaction complex (COMP) and a low-lying transition state (T0/1) that leads to a key intermediate (IS1). IS1 decomposes into C<sub>6</sub>H<sub>5</sub>CH + NO (PR2), C<sub>6</sub>H<sub>5</sub>CNO + H (PR3), and HCN + C<sub>6</sub>H<sub>5</sub>O (PR4). Minor pathways include hydrogen abstraction forming C<sub>6</sub>H<sub>6</sub> + CNO (PR1) and oxygen-site addition yielding IS2, which also leads to HCN + C<sub>6</sub>H<sub>5</sub>O (PR5). Kinetic results indicate that IS1 dominates below 1500&#xa0;K at 760&#xa0;Torr. At higher temperatures, PR2 (39.5–54.3%) and PR3 (6.5–35.0%) become the main channels, with a notable contribution from PR1 (6.5–19.4%) and minor yields from PR4 (&lt; 3.0%) and PR5 (&lt; 2.5%) over the entire temperature range at this pressure.</p> Methods <p>All structures were calculated at the ROCBS-QB3, ROCCSD(T)//B3LYP, and UCCSD(T)//B3LYP levels of theory. Rate constants were evaluated using TST and RRKM/master equation methods with Eckart tunneling corrections over the 300–2500&#xa0;K and 100–7600&#xa0;Torr ranges.</p>

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Theoretical Study on the HCNO + C6H5 Reaction: Mechanism and Kinetics

  • 期刊论文

  • 发表日期：

    2025年8月1日

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  • Trong Nghia Nguyen,
  • Hue Minh Thi Nguyen

摘要

Context

The reaction between HCNO and C6H5 is of relevance in environments such as combustion and atmospheric chemistry, where both species are known to coexist. In this study, we report the reaction mechanism and kinetics of their gas-phase reaction. The reaction proceeds via the addition of C6H5 to the carbon atom of HCNO, forming a pre-reaction complex (COMP) and a low-lying transition state (T0/1) that leads to a key intermediate (IS1). IS1 decomposes into C6H5CH + NO (PR2), C6H5CNO + H (PR3), and HCN + C6H5O (PR4). Minor pathways include hydrogen abstraction forming C6H6 + CNO (PR1) and oxygen-site addition yielding IS2, which also leads to HCN + C6H5O (PR5). Kinetic results indicate that IS1 dominates below 1500 K at 760 Torr. At higher temperatures, PR2 (39.5–54.3%) and PR3 (6.5–35.0%) become the main channels, with a notable contribution from PR1 (6.5–19.4%) and minor yields from PR4 (< 3.0%) and PR5 (< 2.5%) over the entire temperature range at this pressure.

Methods

All structures were calculated at the ROCBS-QB3, ROCCSD(T)//B3LYP, and UCCSD(T)//B3LYP levels of theory. Rate constants were evaluated using TST and RRKM/master equation methods with Eckart tunneling corrections over the 300–2500 K and 100–7600 Torr ranges.