Spatial dispersion of lone electron pairs? – Experimental charge density of cubic arsenic(iii) oxide
文献信息
Piotr A. Guńka, Zygmunt Gontarz, Janusz Zachara
The first experimental charge density study of arsenolite, a cubic polymorph of arsenic(III) oxide, extended by periodic DFT calculations is reported. The presence of weak As⋯O interactions is confirmed and their topological characterization based on experimental electron density is provided. Spatial dispersion of arsenic lone electron pairs into three domains is observed in the Laplacian of electron density as well as in the electron localization function. It results from the clustering of As atomic cores in the crystal structure and/or from the presence of strong As–O bonds. A similar phenomenon is recognized in the crystal structures of antimonates(III) and bismuthates(III) of alkaline metals indicating that this could be a more general feature worthy of further investigations.
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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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