The matrix-isolated mid-IR (MIR) spectrum of neutral and ionized anthracoronene (C36H18, AnthCor) in argon has been measured experimentally, compared to the spectrum of its parent molecules, coronene and anthracene, and analyzed by comparison to a theoretical spectrum computed using density functional theory (DFT). The experimental and theoretical band positions generally agree within 0–10 cm−1. Anthracoronene exhibits extremely intense cation and anion bands around 1330 and 1318 cm−1. The intensity of these two bands approaches what is traditionally observed in the entire 1000–1600 cm−1 range for a typical PAH cation or anion. The matrix-isolated Near-IR (NIR) through Overlap Region (OVR) spectrum of ionized AnthCor in argon has been reported for the first time and compared to the spectrum of its parent molecules, coronene and anthracene. AnthCor cation contains a very strong electronic transition around 6175 cm−1, placing it outside the range of the electronic transitions typically observed for PAHs. Anthracoronene is one of the few PAHs studied to-date which has exhibited the formation of anions upon UV photolysis.
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机译：已通过实验测量了氩气中的中性和离子化蒽蒽（C36H18，AnthCor）的基质分离的中红外（MIR）光谱，并将其与母体分子，可乐烯和蒽的光谱进行了比较，并与理论光谱进行了比较使用密度泛函理论（DFT）。实验和理论带位置通常在0-10 cm -1 范围内。蒽并蒽在1330和1318 cm -1 附近表现出非常强烈的阳离子和阴离子带。这两个谱带的强度接近传统PAH阳离子或阴离子在整个1000–1600 cm -1 范围内观察到的强度。首次报道了氩气中电离的AnthCor的基质分离的近红外（NIR）到重叠区域（OVR）光谱，并将其与其母体分子苯和蒽的光谱进行了比较。 AnthCor阳离子在6175 cm -1 附近包含非常强的电子跃迁，使其处于PAHs通常观察到的电子跃迁范围之外。蒽醌是迄今为止研究的为数不多的PAH之一，在紫外线光解后，PAH已显示出阴离子的形成。
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