The gas phase reaction of the ground state cyano‐radical (CN (X²∑⁺)) with 2‐methylfuran (2‐MF) is investigated in a quasi‐static reaction cell at pressures ranging from 2.2 to 7.6 Torr and temperatures ranging from 304 to 440 K. The CN radicals are generated in their ground electronic state by pulsed laser photolysis of gaseous cyanogen iodide (ICN) at 266 nm. Their concentration is monitored as a function of reaction time using laser‐induced fluorescence at 387.3 nm on the B²∑⁺ (ν′ = 0) ← X²∑⁺ (ν″ = 0) vibronic band. The reaction rate coefficient is found to be rapid and independent of pressure and temperature. Over the investigated temperature and pressure ranges, the rate coefficient is measured to be 2.83 (± 0.18) × 10⁻¹⁰ cm³ molecules s⁻¹. The enthalpies of the stationary points and transition states on the CN + 2‐MF potential energy surface are calculated using the CBS‐QB3 computational method. The kinetic results suggest the lack of a prereactive complex on the reaction entrance channel with either a very small or nonexistent entrance energy barrier. In addition, the potential energy surface calculations reveal only submerged barriers along the minimum energy path. Based on comparisons between previous CN reactions with unsaturated hydrocarbons, the most likely reaction pathway is CN addition onto one of the unsaturated carbons followed by either H or methyl elimination. The implications for the transformation of biomass‐derived fuels in nitrogen‐rich flames is discussed.

中文翻译：

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2-甲基呋喃与CN自由基反应的动力学研究

在准静态反应池中研究了基态氰基自由基（CN（X ² ∑ ⁺））与2-甲基呋喃（2-MF）的气相反应，压力范围为2.2至7.6 Torr，温度范围为304至440K。CN自由基是通过在266 nm处对气态碘化氰（ICN）进行脉冲激光光解而以基态电子形式生成的。在B ² ∑ ⁺（ν'= 0）←X ² ∑ ⁺上，在387.3 nm处使用激光诱导的荧光，监测它们的浓度作为反应时间的函数。（ν“ = 0）振动带。发现反应速率系数是快速的并且与压力和温度无关。在研究的温度和压力范围内，测得的速率系数为2.83（±0.18）×10 ^-10 cm ³分子s ^-1。使用CBS-QB3计算方法计算CN + 2-MF势能面上的固定点和过渡态的焓。动力学结果表明，在反应入口通道上缺乏具有非常小的或不存在的入口能垒的预反应复合物。此外，势能面计算仅显示沿最小能量路径的淹没障碍。根据先前与不饱和烃进行的CN反应之间的比较，最可能的反应途径是将CN添加到其中一个不饱和碳上，然后进行H或甲基消除。讨论了富氮火焰中生物质衍生燃料转化的意义。