Theoretical study on the mechanism of the reaction between CN and O2

Zheng Wang Qu; Hui Zhu; Ze Sheng Li; Xing Kang Zhang; Qi Yuan Zhang

doi:10.1016/S0009-2614(02)00040-4

Theoretical study on the mechanism of the reaction between CN and O₂

Zheng Wang Qu^*, Hui Zhu, Ze Sheng Li, Xing Kang Zhang, Qi Yuan Zhang

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

10 Citations (Scopus)

Abstract

The radical-radical reaction between CN (²Σ) and O₂ (³Σ_g) has been theoretically investigated at the UCCSD(T)/6-311+G(d)//UB3LYP/6-31+G(d) level. This reaction proceeds most likely through the doublet CNO₂ potential energy surface (PES) initiated by the carbon-to-oxygen attack leading to the linear NCOO (²A″) radical, followed by the direct oxygen-oxygen single-bond cleavage leading to (A) OCN (²Σ) + O (³P), or by the sequential three-centered isomerizations and final dissociations leading to (B) CO (¹Σ) + NO (²π) and (C) CO₂ (¹Σ_g) + N (²D). This study may be helpful for understanding the combustion chemistry of nitrogen-containing compounds.

Original language	English
Pages (from-to)	304-309
Number of pages	6
Journal	Chemical Physics Letters
Volume	353
Issue number	3-4
DOIs	https://doi.org/10.1016/S0009-2614(02)00040-4
Publication status	Published - 19 Feb 2002
Externally published	Yes

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Qu, Z. W., Zhu, H., Li, Z. S., Zhang, X. K., & Zhang, Q. Y. (2002). Theoretical study on the mechanism of the reaction between CN and O₂. Chemical Physics Letters, 353(3-4), 304-309. https://doi.org/10.1016/S0009-2614(02)00040-4

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title = "Theoretical study on the mechanism of the reaction between CN and O2",

abstract = "The radical-radical reaction between CN (2Σ) and O2 (3Σg) has been theoretically investigated at the UCCSD(T)/6-311+G(d)//UB3LYP/6-31+G(d) level. This reaction proceeds most likely through the doublet CNO2 potential energy surface (PES) initiated by the carbon-to-oxygen attack leading to the linear NCOO (2A″) radical, followed by the direct oxygen-oxygen single-bond cleavage leading to (A) OCN (2Σ) + O (3P), or by the sequential three-centered isomerizations and final dissociations leading to (B) CO (1Σ) + NO (2π) and (C) CO2 (1Σg) + N (2D). This study may be helpful for understanding the combustion chemistry of nitrogen-containing compounds.",

author = "Qu, {Zheng Wang} and Hui Zhu and Li, {Ze Sheng} and Zhang, {Xing Kang} and Zhang, {Qi Yuan}",

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T1 - Theoretical study on the mechanism of the reaction between CN and O2

AU - Qu, Zheng Wang

AU - Zhu, Hui

AU - Li, Ze Sheng

AU - Zhang, Xing Kang

AU - Zhang, Qi Yuan

PY - 2002/2/19

Y1 - 2002/2/19

N2 - The radical-radical reaction between CN (2Σ) and O2 (3Σg) has been theoretically investigated at the UCCSD(T)/6-311+G(d)//UB3LYP/6-31+G(d) level. This reaction proceeds most likely through the doublet CNO2 potential energy surface (PES) initiated by the carbon-to-oxygen attack leading to the linear NCOO (2A″) radical, followed by the direct oxygen-oxygen single-bond cleavage leading to (A) OCN (2Σ) + O (3P), or by the sequential three-centered isomerizations and final dissociations leading to (B) CO (1Σ) + NO (2π) and (C) CO2 (1Σg) + N (2D). This study may be helpful for understanding the combustion chemistry of nitrogen-containing compounds.

AB - The radical-radical reaction between CN (2Σ) and O2 (3Σg) has been theoretically investigated at the UCCSD(T)/6-311+G(d)//UB3LYP/6-31+G(d) level. This reaction proceeds most likely through the doublet CNO2 potential energy surface (PES) initiated by the carbon-to-oxygen attack leading to the linear NCOO (2A″) radical, followed by the direct oxygen-oxygen single-bond cleavage leading to (A) OCN (2Σ) + O (3P), or by the sequential three-centered isomerizations and final dissociations leading to (B) CO (1Σ) + NO (2π) and (C) CO2 (1Σg) + N (2D). This study may be helpful for understanding the combustion chemistry of nitrogen-containing compounds.

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U2 - 10.1016/S0009-2614(02)00040-4

DO - 10.1016/S0009-2614(02)00040-4

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SN - 0009-2614

VL - 353

SP - 304

EP - 309

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 3-4

ER -

Theoretical study on the mechanism of the reaction between CN and O₂

Abstract

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