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Theoretical study on the mechanism of the NCO + HCNO reaction
Bu-Tong Li1, Jian Zhang, Hai-Shun Wu
1Department of Chemistry, Shanxi Normal University, Linfen, Shanxi 041004, China. tianshiman@yahoo.com.cn
Abstract:
The complex doublet potential surface of the NCO + HCNO reaction has been investigated at the QCISD(T)/6-311g(d,p)//UB3LYP/6-31G(d,p) level. We have found 29 isomers on the potential surface, which are connected by 38 transition states. The single-point energy calculations are performed at the high-level QCISD(T)/6-311G(d,p) for more accurate energy values. In various possible initial association ways, the end-N attack leading to HC2N2O2 a1 and a2 is the most favorable association way through a barrierless process. Through the thermodynamic and kinetic analyses, the product NO + CO + HCN should be the major product in both the low- and high-temperature conditions for its low-energy determination transition state. Our calculation is consistent with the available data in low-temperature condition and expected to be confirmed in the high-temperature condition.
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