Issue 16, 2015

Spatial dispersion of lone electron pairs? – Experimental charge density of cubic arsenic(iii) oxide

Abstract

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.

Graphical abstract: Spatial dispersion of lone electron pairs? – Experimental charge density of cubic arsenic(iii) oxide

Supplementary files

Article information

Article type
Paper
Submitted
04 Dec 2014
Accepted
24 Mar 2015
First published
24 Mar 2015

Phys. Chem. Chem. Phys., 2015,17, 11020-11027

Author version available

Spatial dispersion of lone electron pairs? – Experimental charge density of cubic arsenic(III) oxide

P. A. Guńka, Z. Gontarz and J. Zachara, Phys. Chem. Chem. Phys., 2015, 17, 11020 DOI: 10.1039/C4CP05656F

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