We observed the vibronic emission spectrum of 3-chloro-4-fluorobenzyl radical using a corona-excited supersonic jet expansion (CESE) from the precursor 3-chloro-4-fluorotoluene. From an analysis of the observed spectrum, we investigate the formation of the 3-chloro-4-fluorobenzyl and 4-fluorobenzyl radicals and explained the reaction paths with an ab initio study. The D₁ → D₀ transition energy and the frequencies of vibrational mode of the 3-chloro-4-fluorobenzyl radical were determined with a Franck-Condon simulation from density functional theory calculations in the D₀ and D₁ states.

中文翻译：

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射流冷却3-氯-4-氟苄基的振动发射光谱观察

我们使用来自前体 3-氯-4-氟甲苯的电晕激发超音速射流膨胀 (CESE) 观察了 3-氯-4-氟苄基自由基的振动发射光谱。通过对观察到的光谱的分析，我们研究了 3-氯-4-氟苄基和 4-氟苄基自由基的形成，并通过从头研究来解释反应路径。D ₁  → D ₀跃迁能和 3-氯-4-氟苄基自由基的振动模式频率是通过 Franck-Condon 模拟从 D ₀和 D ₁状态的密度泛函理论计算确定的。