Theoretical study on the mechanism of the NCO + HCNO reaction.
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.
Li
Bu-Tong
BT
Department of Chemistry, Shanxi Normal University, Linfen, Shanxi 041004, China. tianshiman@yahoo.com.cn
Zhang
Jian
J
Wu
Hai-Shun
HS
Sun
Guang-Dong
GD
D000465:Algorithms; D002248:Carbon Monoxide / Q000737:chemistry*; D006856:Hydrogen Cyanide / Q000737:chemistry*; D007700:Kinetics; D008962:Models, Theoretical; D009584:Nitrogen / Q000737:chemistry; D009589:Nitrogen Oxides / Q000737:chemistry*; D013816:Thermodynamics
D009589:Nitrogen Oxides; D006856:Hydrogen Cyanide; D002248:Carbon Monoxide; D009584:Nitrogen