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Vibrational Spectroscopy Of Benzonitrile–(water)1–2 Clusters In Helium Droplets
Khatri, Jai
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https://hdl.handle.net/2142/116592
Description
- Title
- Vibrational Spectroscopy Of Benzonitrile–(water)1–2 Clusters In Helium Droplets
- Author(s)
- Khatri, Jai
- Contributor(s)
- Havenith, Martina
- Schwaab, Gerhard
- Chatterjee, Kuntal
- Roy, Tarun Kumar
- Issue Date
- 2022-06-22
- Keyword(s)
- Clusters/Complexes
- Abstract
- Polycyclic aromatic hydrocarbons are considered as primary carriers of the unidentified interstellar bands. The recent discovery of the first interstellar aromatic molecule, benzonitrile (C$_6$H$_5$CN), suggests a repository of aromatic hydrocarbons in the outer earth environment. Herein, we report an infrared (IR) study of benzonitrile–(D$_{2}$O)$_n$ clusters using mass-selective detection in helium nanodroplets. In this work, we use isotopically substituted water, D$_2$O, instead of (H$_{2}$O) because of our restricted IR frequency range (2565–3100 \wn). A comparison of the experimental and predicted spectra computed at the MP2/6-311++G(d,p) level of benzonitrile–(water)$_{1–2}$ clusters reveals the formation of a unique local minimum structure, which was not detected in previous gas-phase molecular beam experiments. Here, the solvent water forms a nearly linear hydrogen bond (H-bond) with the nitrile nitrogen of benzonitrile, while the previously reported most stable cyclic H-bonded isomer is not observed. This can be rationalized by the stepwise aggregation process of precooled monomers. The addition of a second water molecule results in the formation of two different isomers. In one of the observed isomers, a H-bonded water chain binds linearly to the nitrile nitrogen similar to the monohydrated benzonitrile–water complex. In the other observed isomer, the water dimer forms a ring-type structure, where a H-bonded water dimer simultaneously interacts with the nitrile nitrogen and the adjacent ortho CH group. Finally, we compare the water-binding motif in the neutral benzonitrile–water complex with the corresponding positively and negatively charged benzonitrile–water monohydrates to comprehend the charge-induced alteration of the solvent binding motif.
- Publisher
- International Symposium on Molecular Spectroscopy
- Type of Resource
- text
- Language
- eng
- Handle URL
- https://hdl.handle.net/2142/116592&&
- DOI
- https://doi.org/10.15278/isms.2022.WD08
- Copyright and License Information
- Copyright 2022 held by the authors
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