Theoretical Study of the ¹CHCl + ³O₂ Reaction

Abstract:

_{Subscript text}In order to clarify the reaction mechanisms of the singlet monochlorocarbene radical (¹ CHCl) with ³O₂ on the singlet potential energy surface (PES), a detailed theoretical study was carried out at the B3LYP/6-311++G(d,p) level. It is found that the first step is the formation of the planar adducts HClCOO via a barrierless association in the ¹ CHCl +³ O₂ reaction, and then some isomerizations and breakages of bonds tak^{Superscript text}e place, producing P₁ (HCO + ClO), P₂ (CO₂ + HCl) and P₃ (CO + HOCl). The product channel of P₂ (CO₂ + HCl) is the most competitive one both kinetically and thermodynamically. P1 (HCO + ClO) is the least favorable.

• Periodical: Advanced Materials Research (Volumes 356-360)
• Pages: 20-24
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.356-360.20
• Online since: October 2011
• Authors: Cong Yun Shi, Xing Zhong Liu, Da Xiao Xu, Zhi Gang Zhan
• Keywords: Monochloronated Carbene Radical (¹CHCl), Oxygen (³O₂), Reaction Mechanism, Theoretical Calculation

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