Identification of the fragment of the 1-methylpyrene cation by mid-IR spectroscopy,Chemical Physics Letters

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Identification of the fragment of the 1-methylpyrene cation by mid-IR spectroscopy
Chemical Physics Letters ( IF 2.8 ) Pub Date : 2018-03-15 , DOI: 10.1016/j.cplett.2018.03.028
Pavol Jusko _{1,

2} , Aude Simon ₃ , Gabi Wenzel ₁ , Sandra Brünken _{2,

4} , Stephan Schlemmer ₂ , Christine Joblin ₁

Affiliation

The fragment of the 1-methylpyrene cation, $C_{17} H_{11}^{+}$ , is expected to exist in two isomeric forms, 1-pyrenemethylium ${PyrCH}_{2}^{+}$ and the tropylium containing species ${PyrC}_{7}^{+}$ . We measured the infrared (IR) action spectrum of cold $C_{17} H_{11}^{+}$ tagged with Ne using a cryogenic ion trap instrument coupled to the FELIX laser. Comparison of the experimental data with density functional theory calculations allows us to identify the ${PyrCH}_{2}^{+}$ isomer in our experiments. The IR Multi-Photon Dissociation spectrum was also recorded following the C₂H₂ $C_{2} H_{2}$ loss channel. Its analysis suggests combined effects of anharmonicity and isomerisation while heating the trapped ions, as shown by molecular dynamics simulations.

中文翻译：

中红外光谱法鉴定 1-甲基芘阳离子片段

1-甲基芘阳离子的片段， $C_{17 号} H_{11}^{+}$ ，预计以两种异构体形式存在，1-芘甲基鎓 ${吡啶甲烷}_{2}^{+}$ 以及含鎓盐的物种 ${吡咯烷酮}_{7}^{+}$ 。我们测量了冷的红外 (IR) 作用光谱 gif"> $C_{17 号} H_{11}^{+}$ 使用与 FELIX 激光器耦合的低温离子阱仪器进行 Ne 标记。实验数据与密度泛函理论计算的比较使我们能够确定 ${吡啶甲烷}_{2}^{+}$ 我们实验中的异构体。 IR 多光子解离光谱也记录在C ₂ H ₂之后 $C_{2} H_{2}$ 损失通道。其分析表明，如分子动力学模拟所示，在加热捕获的离子时，非和谐性和异构化会产生综合影响。

更新日期：2018-03-16

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