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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Electronic absorption spectra of protonated pyrene and coronene in neon matrixes
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Electronic absorption spectra of protonated pyrene and coronene in neon matrixes

机译:氖基中质子化pyr和并苯的电子吸收光谱

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Protonated pyrene and coronene have been isolated in 6 K neon matrixes. The cations were produced in the reaction of the parent aromatics with protonated ethanol in a hot-cathode discharge source, mass selected, and co-deposited with neon. Three electronic transitions of the most stable isomer of protonated pyrene and four of protonated coronene were recorded. The strongest, S_1 ← S_0 transitions, are in the visible region, with onset at 487.5 nm for protonated pyrene and 695.6 nm for protonated coronene. The corresponding neutrals were also observed. The absorptions were assigned on the basis of ab initio coupled-cluster and time-dependent density functional theory calculations. The astrophysical relevance of protonated polycyclic aromatic hydrocarbons is discussed.
机译:质子化的pyr和co烯已分离出6 K霓虹灯基质。阳离子是在热阴极放电源中,母体芳族化合物与质子化乙醇反应生成的,其质量经过选择并与氖共沉积。记录了最稳定的质子化pyr异构体的三个电子跃迁和四个质子化co烯的电子跃迁。最强的S_1←S_0跃迁在可见光区域,质子化pyr的起始峰为487.5 nm,质子化ron的起始峰为695.6 nm。还观察到了相应的中性点。吸收是基于从头算起的耦合簇和随时间变化的密度泛函理论计算分配的。讨论了质子化多环芳烃的天体相关性。

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