Unravelling the microhydration frameworks of prototype PAH by infrared spectroscopy: naphthalene–(water)1–3
| Autor: | Jai Khatri, Gerhard Schwaab, Kuntal Chatterjee, Tarun Kumar Roy, Martina Havenith |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
chemistry.chemical_classification
Hydrogen bond Solvation General Physics and Astronomy Infrared spectroscopy Polycyclic aromatic hydrocarbon 02 engineering and technology 010402 general chemistry 021001 nanoscience & nanotechnology Ring (chemistry) Photochemistry 01 natural sciences 0104 chemical sciences chemistry.chemical_compound chemistry Moiety Molecule Physical and Theoretical Chemistry 0210 nano-technology Naphthalene |
| Zdroj: | Physical Chemistry Chemical Physics. 23:14016-14026 |
| ISSN: | 1463-9084 1463-9076 |
| Popis: | Hydration of aromatic molecules is a fundamental chemical process. Herein, microhydration framework of the prototypical neutral polycyclic aromatic hydrocarbon (PAH), naphthalene (naphthalene–(water)n≤3), is investigated by infrared spectroscopy inside helium nanodroplets. The measured data are analyzed by quantum chemical calculations at the MP2/6-311++G(d,p) level. This combined experimental and theoretical approach demonstrates that water binds to the naphthalene ring via π hydrogen bond (H-bond) for n = 1 case. Further addition of the solvent molecules occurs via the formation of a H-bonded water network facilitated by the nonadditive cooperative force. No isomers are observed in which the solvent molecules separately bind to the aromatic ring. For n = 3 case, we observe the formation of a cyclic H-bonded water moiety. Comparison with corresponding cationic and anionic naphthalene±–(water)n clusters demonstrates the charge-induced modification of the hydration motif. Our results are further compared with the prototypical benzene–(water)n complexes to comprehend the effect of an additional phenyl ring on the solvation network. |
| Databáze: | OpenAIRE |
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