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Effect of protonation on the electronic structure of PAH molecules

Abstract : The electronic absorption spectra of isolated protonated polycyclic aromatic hydrocarbon molecules, (PAH)H+, are unknown. Recent interest in the absorption spectra of these stable closed-shell molecules arises from the hypothesis that they may be carriers of the long-known but unidentified Diffuse Interstellar Bands (DIBs) occurring in the visible to infrared spectral range (400-1300 nm). We report here the first experimental detection of the electronic spectrum of protonated naphthalene, the simplest (PAH)H+, in the 500 nm region, providing compelling spectroscopic support for the hypothesis that (PAH)H+ might indeed be carriers of the DIBs. The large protonation-induced shift in the transition energy (> 40%) from the transition of isoelectronic neutral naphthalene (312 nm) is rationalized by a charge transfer state, which is only accessible in the protonated species.
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https://hal.inria.fr/inria-00505202
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Submitted on : Friday, July 23, 2010 - 7:48:07 AM
Last modification on : Wednesday, June 15, 2022 - 3:46:52 AM
Long-term archiving on: : Monday, October 25, 2010 - 12:11:02 PM

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Ivan Alata, Reza Omidyan, Claude Dedonder, Michel Broquier, Otto Dopfer, et al.. Effect of protonation on the electronic structure of PAH molecules. 2010. ⟨inria-00505202⟩

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