Infrared absorption spectra of 2-(hydroxyimino)propanohydroxamic and oxalodihydroxamic acids isolated in argon matrices
文献信息
Jan Szczepanski, Martin Vala, Henryk Kozłowski
For the first time, infrared spectra of 2-(hydroxyimino)propanohydroxamic acid (hpha) and oxalodihydroxamic acid (oxha) isolated in argon matrices at 15–18 K have been recorded. The interpretation of the spectra has been aided by DFT and MP2 calculations of possible structural isomers. Calculations were performed on the relative isomeric abundances of these compounds, with different conformations around the C–C and the hydroxamic C–N bonds, and with different configurations around the oximic C–N bonds. Although the computations suggested the presence of other isomers in the matrix-isolated spectra, only the most stable isomer was observed for hpha and oxha. The optimized geometries for both compounds show a preference for the keto form, with entgegen and zusammen arrangements around the C–C and the C–N hydroxamic bonds, respectively. The B3LYP/6-31G(d) level of theory is shown to predict the experimental spectra quite well.
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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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