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Far-IR and UV spectral signatures of controlled complexation and microhydration of the polycyclic aromatic hydrocarbon acenaphthene

Abstract

In this work we report on the experimental and theoretical investigations of the progressional complexation of the polycyclic aromatic hydrocarbon (PAH) acenaphthene with itself and with water. In the interstellar medium, PAH complexes are an important link between molecular gas and solid state configurations of carbon, and in the form of grains they are postulated to serve as chemical catalysts. However, no direct detection of PAHs or their (microhydrated) complexes in interstellar space has been achieved as of yet. Therefore, we provide UV and far-infrared ion dip spectra of homogeneous PAH multimers and their hydrated clusters. The far-IR region of the IR spectrum is especially interesting since it contains the most spectral features that arise due to complexation or microhydration. We present microhydrated PAH complexes up to the third order, where we show that the water clusters are locked with little perturbation on the different PAH platforms. Density functional theory (DFT) calculations involving hydrogen bond interactions still seem challenging for predicting the far-IR frequency range, although applying anharmonic corrections lead to slight improvements.

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Publication details

The article was received on 15 Jul 2018, accepted on 10 Oct 2018 and first published on 11 Oct 2018


Article type: Paper
DOI: 10.1039/C8CP04480E
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
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    Far-IR and UV spectral signatures of controlled complexation and microhydration of the polycyclic aromatic hydrocarbon acenaphthene

    A. Lemmens, S. Gruet, A. L. Steber, J. Antony, S. Grimme, M. Schnell and A. Rijs, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP04480E

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