IR spectroscopy of pyridine–water structures in helium nanodroplets

Literature Information

Publication Date 2014-03-10
DOI 10.1039/C3CP55284E
Impact Factor 3.676
Authors

Melanie Letzner, Torsten Endres, Gerhard Schwaab, Martina Havenith


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Abstract

We present the results of an IR spectroscopic study of pyridine–water heterodimer formation in helium nanodroplets. The experiments were carried out in the frequency range of the pyridine C–H stretch region (3055–3100 cm−1) and upon water deuteration in the D–O stretch region (2740–2800 cm−1). In order to come to an unambiguous assignment we have determined the angle between the permanent dipole and the vibrational transition moment of the aggregates. The experiments have been accompanied by theoretical simulations which yielded two minimum structures with a 16.28 kJ mol−1 energy difference. The experimentally observed bands were assigned to two structures with different H-bonds: an N⋯H bond and a bifurcated O⋯H–C bond.

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Inside front cover

Cover

DOI: 10.1039/C9AY90129A

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DOI: 10.1039/C9CC90456E

Contents list

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DOI: 10.1039/C9AY90130B

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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.

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