Combined XRD and infrared studies of pyridinium species in (PyH)3[PW12O40] single crystals
Literature Information
Céline Pichon, Pierre Mialane, Jérôme Marrot, Claude Binet, Alexandre Vimont, Arnaud Travert, Jean-Claude Lavalley
The pyridinium salts of 12-tungstophosphoric acid (PyH)3[PW12O40]·2CH3CN (1) and (PyH)3[PW12O40] (2) have been prepared and studied by single crystal and powder X-ray diffraction (XRD) in order to characterize the crystallographic sites occupied by the pyridinium species. The three PyH+ species are located on two unequivalent sites. Two species are linearly H-bonded to the oxygen atoms of the Keggins unit (α species), whereas the third one (β) forms a bent H-bond. In order to determine the infrared bands characterizing each type of pyridinium species in the 1650–1300 cm−1 range, infrared spectra have been recorded from room temperature to 100 K. They reveal that only α pyridinium species give rise to the unusual splitting of the PyH+ν8b and ν19b modes, whereas β pyridinium species lead to a classical pyridinium spectrum.
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Physical Chemistry Chemical Physics

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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