双脱氢芘阳离子的结构研究
Structural investigation of doubly-dehydrogenated pyrene cations
摘要：
给出了芘阳离子和双脱氢芘阳离子（C $_{16}$ H $_{10}$ $^{.+}$ ; Py $^+$和C $_{16}$ H $_{8}$ $^{.+}$ ; ddPy $^+$）的振动分辨光谱。红外预解离光谱测量的振动光谱的两个物种使用低温冷却的22极离子阱。Py $^+$的光谱允许与谐波和非谐波密度泛函理论（DFT）计算的正常模式频率的详细比较。ddPy $^+$的光谱主要由两种异构体（4，5-ddPy $^+$和1，2-ddPy $^+$）的吸收特征决定，其他异构体的贡献最多很小。这些发现可以扩展到探索星际PAH物种的氢释放。我们的结果表明，这一过程有利于相邻的氢原子的损失。
英文摘要：
The vibrationally resolved spectra of the pyrene cation and doubly-dehydrogenated pyrene cation (C$_{16}$H$_{10}$$^{.+}$; Py$^+$ and C$_{16}$H$_{8}$$^{.+}$; ddPy$^+$) are presented. Infrared predissociation spectroscopy is employed to measure the vibrational spectrum of both species using a cryogenically cooled 22-pole ion trap. The spectrum of Py$^+$ allows a detailed comparison with harmonic and anharmonic density functional theory (DFT) calculated normal mode frequencies. The spectrum of ddPy$^+$ is dominated by absorption features from two isomers (4,5-ddPy$^+$ and 1,2-ddPy$^+$) with, at most, minor contributions from other isomers. These findings can be extended to explore the release of hydrogen from interstellar PAH species. Our results suggest that this process favours the loss of adjacent hydrogen atoms.
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