Theoretical Study of the ¹CHBr + ³O₂ Reaction

Abstract:

The mechanism of the reaction of the monobromocarbene (¹CHBr) with ³O₂ was studied theoretically at the B3LYP/6-311++G(d,p) level on the singlet potential energy surface (PES). All structures of the stationary points (reactants, intermediates, transition states and products) were optimized and their energies were obtained. Three product channels, P₁ (HCO + BrO), P₂ (CO₂ + HBr) and P₃ (CO + HOBr), are found. P₂ (CO₂ + HBr) is the most favorable one both kinetically and thermodynamically.

• Periodical: Advanced Materials Research (Volumes 396-398)
• Pages: 2438-2442
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.396-398.2438
• Online since: November 2011
• Authors: Cong Yun Shi, Zhi Gang Zhan, Xing Zhong Liu, Chang Mei Ke, Zao Sheng Lv
• Keywords: Monobromocarbene (¹CHBr), Oxygen, Reaction Mechanism, Theoretical Calculation

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