Experimental charge density of sucrose at 20K: bond topological, atomic, and intermolecular quantitative properties

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.

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Characterization of the B⋯π-system interaction via topology of the experimental charge density distribution in the crystal of 3-chloro-7α-phenyl-3-borabicyclo[3.3.1]nonane

Chemical Physics Letters ◽

10.1016/j.cplett.2003.12.007 ◽

2004 ◽

Vol 384 (1-3) ◽

pp. 40-44 ◽

Cited By ~ 13

Author(s):

Konstatin A Lyssenko ◽

Mikhail Yu Antipin ◽

Mikhail E Gurskii ◽

Yurii N Bubnov ◽

Anna L Karionova ◽

...

Keyword(s):

Density Distribution ◽

Charge Density ◽

Charge Density Distribution ◽

Experimental Charge Density

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Experimental Charge Density Study of a Silylone

Angewandte Chemie International Edition ◽

10.1002/anie.201308609 ◽

2014 ◽

Vol 53 (10) ◽

pp. 2766-2770 ◽

Cited By ~ 68

Author(s):

Benedikt Niepötter ◽

Regine Herbst-Irmer ◽

Daniel Kratzert ◽

Prinson P. Samuel ◽

Kartik Chandra Mondal ◽

...

Keyword(s):

Charge Density ◽

Density Study ◽

Experimental Charge Density

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The Effects of Metal Binding on a Nucleobase: the Experimental Charge Density and Electrostatic Potential in 1H+-Adeniniumtrichlorozinc(II) at 123 K and its Relationship to that in Adenine Hydrochloride Hemihydrate

Acta Crystallographica Section D Biological Crystallography ◽

10.1107/s0907444997008536 ◽

1997 ◽

Vol 53 (6) ◽

pp. 765-776 ◽

Cited By ~ 1

Author(s):

L. M. Cunane ◽

M. R. Taylor

Keyword(s):

Charge Density ◽

Electrostatic Potential ◽

Metal Binding ◽

Experimental Charge Density

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Experimental Charge Density and Neutron Structural Study ofcis-HMn(CO)4PPh3: Comprehensive Analysis of Chemical Bonding and Evidence for a C−H···H−Mn Hydrogen Bond

Inorganic Chemistry ◽

10.1021/ic9809660 ◽

1998 ◽

Vol 37 (24) ◽

pp. 6317-6328 ◽

Cited By ~ 30

Author(s):

Yuriy A. Abramov ◽

Lee Brammer ◽

Wim T. Klooster ◽

R. Morris Bullock

Keyword(s):

Hydrogen Bond ◽

Charge Density ◽

Structural Study ◽

Chemical Bonding ◽

Comprehensive Analysis ◽

Experimental Charge Density

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Experimental charge-density analysis towards predictive materials science

Journal of Experimental Techniques and Instrumentation ◽

10.30609/jeti.v4i03.12820 ◽

2021 ◽

Vol 4 (03) ◽

pp. 50-71

Author(s):

Leonardo Dos Santos ◽

Bernardo L. Rodrigues ◽

Camila B. Pinto

Keyword(s):

Physical Properties ◽

Charge Density ◽

Materials Science ◽

New Materials ◽

Wide Applicability ◽

Density Analysis ◽

Properties Of Materials ◽

A Charge ◽

Experimental Charge Density

The ongoing increase in the number of experimental charge-density studies can be related to both the technological advancements and the wide applicability of the method. Regarding materials science, the understanding of bonding features and their relation to the physical properties of materials can not only provide means to optimize such properties, but also to predict and design new materials with the desired ones. In this tutorial, we describe the steps for a charge-density analysis, emphasizing the most relevant features and briefly discussing the applications of the method.

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