Unravelling the microhydration frameworks of prototype PAH by infrared spectroscopy: naphthalene–(water)1–3

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出版日 2021-05-25

DOI 10.1039/D1CP01789F

インパクトファクター 3.676

著者

Kuntal Chatterjee, Tarun Kumar Roy, Jai Khatri, Gerhard Schwaab, Martina Havenith

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Unravelling the microhydration frameworks of prototype PAH by infrared spectroscopy: naphthalene–(water)1–3

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