[Rh(C7H8)(PPh3)Cl]: an experimental charge-density study

In order to gain a deeper understanding into the bonding situation in rhodium complexes containing rhodium–carbon interactions, the experimental charge-density analysis for [Rh(C7H8)(PPh3)Cl] (1) is reported. Accurate, high-resolution (sin θ/λ = 1.08 Å−1), single-crystal data were obtained at 100 K. The results from the investigation were interesting in relation to the interactions between the rhodium metal centre and the norbornadiene fragment and illustrate the importance of such analyses in studying bonding in organometallic complexes.

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Bond catastrophes in rhodium complexes: experimental charge-density studies of [Rh(C7H8)(P t Bu3)Cl] and [Rh(C7H8)(PCy3)Cl]

Acta Crystallographica Section B Structural Science ◽

10.1107/s0108768110031496 ◽

2010 ◽

Vol 66 (5) ◽

pp. 503-514 ◽

Cited By ~ 12

Author(s):

Hazel A. Sparkes ◽

Adrian B. Chaplin ◽

Andrew S. Weller ◽

Judith A. K. Howard

Keyword(s):

High Resolution ◽

Transition Metal ◽

Single Crystal ◽

Charge Density ◽

Rhodium Complexes ◽

Metal Compounds ◽

Potential Applications ◽

Resolution Single ◽

Experimental Charge Density ◽

Insight Into

Rhodium complexes have potential uses in both catalysis and promoting the cleavage of C—C bonds. In order to further our understanding of these species and their potential applications, it is vital to obtain insight into the bonding within the species, particularly the Rh—C interactions, and to this end experimental charge-density studies have been undertaken on the title complexes. High-resolution single-crystal datasets to sin θ/λ = 1.06 Å−1 were obtained at 100 K and analysed using Bader's `Atoms in Molecules' (AIM) approach. The results of the studies have provided unique insights into the bonding involving rhodium and highlight the importance of undertaking such investigations for transition metal compounds.

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Experimental charge density of octafluoro-1,2-dimethylenecyclobutane: atomic volumes and charges in a perfluorinated hydrocarbonElectronic supplementary information (ESI) available: Crystallographic data (single crystal data) in cif format (CCDC reference number 195109), multipole population coefficients and a modified version of Table 2 containing in addition bond energies T, V and H. See http://www.rsc.org/suppdata/ob/b2/b208704a/

Organic & Biomolecular Chemistry ◽

10.1039/b208704a ◽

2002 ◽

Vol 1 (2) ◽

pp. 409-414 ◽

Cited By ~ 12

Author(s):

Dieter Lentz ◽

Mona Patzschke ◽

Ansgar Bach ◽

Stephan Scheins ◽

Peter Luger

Keyword(s):

Single Crystal ◽

Charge Density ◽

Crystallographic Data ◽

Supplementary Information ◽

Crystal Data ◽

Bond Energies ◽

Reference Number ◽

Experimental Charge Density

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

Acta Crystallographica Section B Structural Science Crystal Engineering and Materials ◽

10.1107/s2052520617007363 ◽

2017 ◽

Vol 73 (4) ◽

pp. 654-659 ◽

Cited By ~ 3

Author(s):

Zhijie Chua ◽

Bartosz Zarychta ◽

Christopher G. Gianopoulos ◽

Vladimir V. Zhurov ◽

A. Alan Pinkerton

Keyword(s):

Charge Density ◽

Electron Density ◽

Topological Analysis ◽

Diffraction Measurement ◽

X Ray Diffraction ◽

Total Electron Density ◽

Total Electron ◽

Structure Factors ◽

Density Analysis ◽

Experimental Charge Density

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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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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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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