Parallel Session: Processes, Contributed Talk (15min)

 The hydration of polycyclic aromatic compounds: the case of 1-naphthaldehyde

J. Claus1, C. Bermudez1, L. Margulès1, M. Goubet1
1Univ. Lille, CNRS, UMR 8523-PhLAM, Physique des Laser Atomes et Molécules F-59000 Lille , France

 Polycyclic aromatic hydrocarbons (PAHs) and their oxygenated products (oxi-PAH) are considered as important pollutants of the Earth’s atmosphere since they are emitted by the combustion of fuels.[1] The study of their intermolecular interactions is essential to understand the formation of their aerosols. In this work, we have studied at molecular level the interactions present in the hydration of the oxi-PAH, 1-naphthaldehyde. This study has been performed using a supersonic jet Fourier transform microwave (FTMW) spectrometer in the 4-15 GHz range, with the support of theoretical calculations. The isolated 1-naphthaldehyde species could present two possible structures: cis, the most stable one, and trans.[2] Our calculations show that there are three low energy monohydrates predicted for each conformer, cis trans, in a range of 1500 cm-1. Experimentally, a single conformer has been observed in gas phase, corresponding to the most stable one. This species is stabilized by two intermolecular H-bonds between the water molecule and the aldehyde group of cis-1-naphthaldehyde, where the oxygen of the aldehyde acts as proton acceptor and the aldehyde hydrogen as proton donor.[3] 

[1] Georgios Karavalakis et al. Sci. Tot. Environ., 2011, 409, 738-747.

[2] Manuel Goubet et al. J. Phys. Chem. A, 2020, 124, 4484-4495.

[3] This work is supported by the CaPPA project and by the CPER ClimiBio funded by the French National Research Agency (ANR) through the PIA 11-LABX-0005-01, the I-SITE ULNE/ANR-16-IDEX-0004 ULNE, the Regional Council Hauts-de-France and the European Funds for Regional Economic Development (FEDER).