Electronic excited states of protonated aromatic molecules: Protonated Fluorene
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- 作者：Ivan Alata
- 关键词：Protonated PAHs ; Photo-fragmentation spectrum ; Excited state ab initio calculations
- 刊名：Chemical Physics
- 出版年：2012
- 出版时间：17 January, 2012
- 年：2012
- 卷：393
- 期：1
- 页码：25-31
- 全文大小：511 K
文摘
The photo-fragmentation spectrum of protonated fluorene has been recorded in the visible spectral region, evidencing an absorption that appears largely red shifted in comparison to that of the neutral molecule fluorene. The spectrum shows two different vibrational progressions, separated by 0.19 eV. As in the case of protonated linear polycyclic aromatic hydrocarbons (PAHs), comparison of the measured spectra with ab initio calculations allows to associate the observed absorption shift with the charge transfer character of the excited state. The spectra can be properly simulated by geometry optimization of the ground and excited states, followed by Franck Condon analysis. The two vibrational bands progressions observed are assigned, with relatively good confidence, to the existence of two different conformers.