3 years ago

Revisiting the charge density analysis of 2,5-dichloro-1,4-benzoquinone at 20 K

Revisiting the charge density analysis of 2,5-dichloro-1,4-benzoquinone at 20 K
Zhijie Chua, Vladimir V. Zhurov, Christopher G. Gianopoulos, A. Alan Pinkerton, Bartosz Zarychta
A high-resolution X-ray diffraction measurement of 2,5-dichloro-1,4-benzoquinone (DCBQ) at 20 K was carried out. The experimental charge density was modeled using the Hansen–Coppens multipolar expansion and the topology of the electron density was analyzed in terms of the quantum theory of atoms in molecules (QTAIM). Two different multipole models, predominantly differentiated by the treatment of the chlorine atom, were obtained. The experimental results have been compared to theoretical results in the form of a multipolar refinement against theoretical structure factors and through direct topological analysis of the electron density obtained from the optimized periodic wavefunction. The similarity of the properties of the total electron density in all cases demonstrates the robustness of the Hansen–Coppens formalism. All intra- and intermolecular interactions have been characterized.The charge density of 2,5-dichloro-1,4-benzoquinone has been redetermined at 20 K. Two different multipole refinement models lead to similar topological properties of the total electron density.

Publisher URL: http://onlinelibrary.wiley.com/resolve/doi

DOI: 10.1107/S2052520617007363

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