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• W2005685013 abstract "The kinetics of the NCCO + NO reaction was studied by diode infrared laser spectroscopy. The results show that the total rate coefficient of the reaction is highly pressure dependent, with k1 (298 K) = (3.2 ± 0.5 to 27.1 ± 2.0) × 10−13 cm3 molecule−1 s−1 over the total pressure range 3−25 Torr. Only very small yields of CO2 and CO products were detected, with upper limits on branching ratios estimated at Φ (CO2 + NCN) ≤ 0.01, Φ (2NCO) ≤ 0.01, and Φ(CO + NCNO) ≤ 0.06. The reaction mechanism was investigated by calculating the potential energy surface (PES) using ab initio methods at the DFT-B3LYP/6-311++G**//CCSD(T)/6-311++G** level. The PES shows that pathways leading to bimolecular/trimolecular product channels involve high barriers. Both experiment and theory therefore indicate that the major pathway is formation and collisional stabilization of an NCC(NO)O adduct." @default.
• W2005685013 created "2016-06-24" @default.
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• W2005685013 date "2010-06-02" @default.
• W2005685013 modified "2023-09-25" @default.
• W2005685013 title "Kinetics and Mechanism of the NCCO + NO Reaction" @default.
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• W2005685013 doi "https://doi.org/10.1021/jp103177m" @default.
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