Spectral shifts of matrix isolated species as criteria for acid–base interactions with solid Xe
文献信息
Mark Rozenberg, Aharon Loewenschuss, Claus Jørgen Nielsen
The vibrational spectra of H2SO4/H2O vapors trapped in solid Xe are reported and the spectral shifts are compared to the analogous spectra in argon matrices. In the same matrix layer the ν(OH) stretches of highly acidic species (H2SO4 and H2SO4*H2O) show distinctly larger red shifts as opposed to species of lower acidity or to modes which do not involve directly the O–H bond. A correlation is obtained of the spectral shifts with energies empirically estimated from acidic properties attributed to a variety of molecular species. The hydrogen bonding observed between acidic species and Xe atoms is considered relevant to the formation of xenon hydrides in irradiated matrices. The spectral interpretation is complemented by B3LYP and MP2 calculations of the interaction energies and fundamental modes of vibration.
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Current Pharmaceutical Biotechnology

Environmental Toxicology and Pharmacology

Foundations of Chemistry

Advanced Engineering Materials

Molecular Diversity

Angewandte Chemie International Edition

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European Journal of Organic Chemistry

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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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