芘团簇的实验室光化学：形成大环芳烃的有效途径
Laboratory photo-chemistry of pyrene clusters: an efficient way to form large PAHs
摘要：
在这项工作中，我们研究了小PAH团簇（例如，芘簇）。使用四极离子阱结合飞行时间（QIT-TOF）质谱进行实验。结果表明，在强辐射场的作用下，芘团簇转化为较大的多环芳烃。具体地，芘二聚体阳离子（例如，[C $_{16}$ H $_{10}$ $-$ C $_{16}$ H $_{9}$ ] $^+$或C $_{32}$ H $_{19}$ $^+$）将光致异构化和光致异构化为全芳族阳离子（PAH）（例如，C $_{32}$ H $_{16}$ $^+$）与激光照射。用量子化学计算方法研究了新生成的多环芳烃的结构和这些反应途径的离解能。这些研究提供了一种新的有效的演变路线，在星际介质（ISM）中形成的自下而上的过程，将抵消自上而下的转换成环和链的大的多环芳烃，并提供了一个水库的大的多环芳烃，可以转换成C $_{60}$和其他富勒烯和大的碳笼。
英文摘要：
In this work, we study the photodissociation processes of small PAH clusters (e.g., pyrene clusters). The experiments are carried out using a quadrupole ion trap in combination with time-of-flight (QIT-TOF) mass spectrometry. The results show that pyrene clusters are converted into larger PAHs under the influence of a strong radiation field. Specifically, pyrene dimer cations (e.g., [C$_{16}$H$_{10}$$-$C$_{16}$H$_{9}$]$^+$ or C$_{32}$H$_{19}$$^+$), will photo-dehydrogenate and photo-isomerize to fully aromatic cations (PAHs) (e.g., C$_{32}$H$_{16}$$^+$) with laser irradiation. The structure of new formed PAHs and the dissociation energy for these reaction pathways are investigated with quantum chemical calculations. These studies provide a novel efficient evolution routes for the formation of large PAHs in the interstellar medium (ISM) in a bottom-up process that will counteract the top-down conversion of large PAHs into rings and chains, and provide a reservoir of large PAHs that can be converted into C$_{60}$ and other fullerenes and large carbon cages.
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