Insight into the Bonding and Aggregation of Alkyllithiums by Experimental Charge Density Studies and Energy Decomposition Analyses

2020 ◽  
Vol 142 (37) ◽  
pp. 15897-15906 ◽  
Author(s):  
Annika Münch ◽  
Lena Knauer ◽  
Holger Ott ◽  
Christian Sindlinger ◽  
Regine Herbst-Irmer ◽  
...  
Keyword(s):  
Charge Density ◽  
Energy Decomposition ◽  
Experimental Charge Density ◽  
Insight Into

scholarly journals Benchmarking lithium amide versus amine bonding by charge density and energy decomposition analysis arguments

2018 ◽  
Vol 9 (12) ◽  
pp. 3111-3121 ◽  
Author(s):  
Felix Engelhardt ◽  
Christian Maaß ◽  
Diego M. Andrada ◽  
Regine Herbst-Irmer ◽  
Dietmar Stalke
Keyword(s):  
Quantum Theory ◽  
Dft Calculations ◽  
Charge Density ◽  
Decomposition Analysis ◽  
Atoms In Molecules ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Lithium Amide ◽  
Experimental Charge Density ◽  
Amide Versus

We investigated [{(Me2NCH2)2(C4H2N)}Li]2 (1) by means of experimental charge density calculations based on the quantum theory of atoms in molecules (QTAIM) and DFT calculations using energy decomposition analysis (EDA).

Analysis of charge density in nonaaquagadolinium(III) trifluoromethanesulfonate – insight into GdIII—OH2 bonding

2020 ◽  
Vol 76 (4) ◽  
pp. 572-580
Author(s):  
Rafał Janicki ◽  
Przemysław Starynowicz
Keyword(s):  
Charge Density ◽  
Density Functional ◽  
Natural Bond Orbital ◽  
Density Functional Theory Calculations ◽  
Charge Density Distribution ◽  
Functional Theory ◽  
Topological Parameters ◽  
Covalent Contribution ◽  
Experimental Charge Density ◽  
Insight Into

The experimental charge-density distribution in [Gd(H2O)9](CF3SO3)3 has been analysed and compared with the theoretical density functional theory calculations. Although the Gd—OH2 bonds are mainly ionic, a covalent contribution is detectable when inspecting both the topological parameters of these bonds and the natural bond orbital results. This contribution originates from small electron transfer from the lone pairs of oxygen atoms to empty 5d and 6s spin orbitals of Gd3+.

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

2010 ◽  
Vol 66 (5) ◽  
pp. 503-514 ◽  
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.

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

2017 ◽  
Vol 73 (4) ◽  
pp. 654-659 ◽  
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.

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

2004 ◽  
Vol 384 (1-3) ◽  
pp. 40-44 ◽  
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

Experimental Charge Density Study of a Silylone

2014 ◽  
Vol 53 (10) ◽  
pp. 2766-2770 ◽  
Author(s):  
Benedikt Niepötter ◽  
Regine Herbst-Irmer ◽  
Daniel Kratzert ◽  
Prinson P. Samuel ◽  
Kartik Chandra Mondal ◽  
...  
Keyword(s):  
Charge Density ◽  
Density Study ◽  
Experimental Charge Density

Experimental charge-density analysis towards predictive materials science

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.

Experimental charge density distribution and its correlation to structural and optical properties of Sm 3+ doped Nd 2 O 3 nanophosphors

2017 ◽  
Vol 35 (11) ◽  
pp. 1102-1114 ◽  
Author(s):  
Morris Marieli Antoinette ◽  
S. Israel ◽  
G. Sathya ◽  
Arlin Jose Amali ◽  
John L. Berchmans ◽  
...  
Keyword(s):  
Optical Properties ◽  
Density Distribution ◽  
Charge Density ◽  
Structural And Optical Properties ◽  
Charge Density Distribution ◽  
Experimental Charge Density
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