论文标题
双氢化吡啶阳离子的结构研究
Structural investigation of doubly-dehydrogenated pyrene cations
论文作者
论文摘要
吡啶阳离子的振动解析光谱和双含水的pyrene阳离子（c $ _ {16} $ h $ _ {10} $ _ {10} $$^{。红外的前共聚光谱用于使用低温冷却的22极离子陷阱来测量这两种物种的振动光谱。 PY $^+$的频谱允许与谐波和肛门密度函数理论（DFT）计算出的正常模式频率进行详细比较。 ddpy $^+$的光谱主要由两个异构体（4,5 ddpy $^+$和1,2-ddpy $^+$）的吸收功能主导，最多最多是其他异构体的较小贡献。这些发现可以扩展以探索从星际PAH物种中释放氢。我们的结果表明，这一过程有利于相邻氢原子的丧失。
The vibrationally resolved spectra of the pyrene cation and doubly-dehydrogenated pyrene cation (C$_{16}$H$_{10}$$^{.+}$; Py$^+$ 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.
