Experimental evidence for ‘carbon bonding’ in the solid state from charge density analysis

2014 ◽  
Vol 50 (1) ◽  
pp. 49-51 ◽  
Author(s):  
Sajesh P. Thomas ◽  
Mysore S. Pavan ◽  
T. N. Guru Row
Keyword(s):  
Solid State ◽  
Charge Density ◽  
Experimental Evidence ◽  
Density Analysis ◽  
Carbon Bonding

scholarly journals Nature of Noncovalent Carbon-Bonding Interactions Derived from Experimental Charge-Density Analysis

ChemPhysChem ◽  
2015 ◽  
Vol 16 (12) ◽  
pp. 2530-2533 ◽  
Author(s):  
Eduardo C. Escudero-Adán ◽  
Antonio Bauzá ◽  
Antonio Frontera ◽  
Pablo Ballester
Keyword(s):  
Charge Density ◽  
Density Analysis ◽  
Experimental Charge Density ◽  
Carbon Bonding

scholarly journals Systematic experimental charge density analysis of anion receptor complexes

2014 ◽  
Vol 16 (22) ◽  
pp. 10943-10958 ◽  
Author(s):  
Isabelle L. Kirby ◽  
Mark Brightwell ◽  
Mateusz B. Pitak ◽  
Claire Wilson ◽  
Simon J. Coles ◽  
...  
Keyword(s):  
Solid State ◽  
Charge Density ◽  
Anion Receptor ◽  
Binding Strength ◽  
Receptor Complexes ◽  
Density Analysis ◽  
Basic Anion ◽  
Experimental Charge Density ◽  
Resolution Study

The first systematic electronic resolution study of a series of urea-based anion receptor complexes is presented and shows the binding strength to be greater for more basic anion–receptor pairs in the solid state.

scholarly journals Experimental evidence of a 3-centre, 2-electron covalent bond character of the central O–H–O fragment on the Zundel cation in crystals of Zundel nitranilate tetrahydrate

CrystEngComm ◽  
2017 ◽  
Vol 19 (28) ◽  
pp. 3898-3901 ◽  
Author(s):  
Krešimir Molčanov ◽  
Christian Jelsch ◽  
Emmanuel Wenger ◽  
Jernej Stare ◽  
Anders Ø. Madsen ◽  
...  
Keyword(s):  
Solid State ◽  
Charge Density ◽  
Experimental Evidence ◽  
Covalent Bond ◽  
Covalent Nature ◽  
Bond Character

Charge density of the Zundel cation in the solid state reveals a covalent nature of its central O–H–O fragment.

Characterization of the short OC⋯OC π-hole tetrel bond in the solid state

CrystEngComm ◽  
2018 ◽  
Vol 20 (24) ◽  
pp. 3308-3312 ◽  
Author(s):  
Rahul Shukla ◽  
Deepak Chopra
Keyword(s):  
Solid State ◽  
Charge Density ◽  
Structure Database ◽  
Tetrel Bond ◽  
Density Analysis ◽  
Tetrel Bonds ◽  
Experimental Charge Density

An in-depth structure database investigation and experimental charge density analysis of the OC⋯OC π-hole tetrel bonds.

ChemInform Abstract: Crystal Structure and Charge Density Analysis of Ca(BH4)2.

ChemInform ◽  
2010 ◽  
Vol 41 (13) ◽  
Author(s):  
T. Noritake ◽  
M. Aoki ◽  
M. Matsumoto ◽  
K. Miwa ◽  
S. Towata ◽  
...  
Keyword(s):  
Crystal Structure ◽  
Charge Density ◽  
Density Analysis

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.

scholarly journals Halogen bonding from charge-density analysis

2011 ◽  
Vol 67 (a1) ◽  
pp. C99-C100 ◽  
Author(s):  
E. Espinosa ◽  
T. T. T. Bui ◽  
S. Dahaoui ◽  
E. Aubert ◽  
C. Lecomte ◽  
...  
Keyword(s):  
Charge Density ◽  
Halogen Bonding ◽  
Density Analysis

Ab initio charge density analysis of (B6C)2– and B4C3 species — How to describe the bonding pattern?

2006 ◽  
Vol 84 (5) ◽  
pp. 771-781 ◽  
Author(s):  
Cina Foroutan-Nejad ◽  
Gholam Hossein Shafiee ◽  
Abdolreza Sadjadi ◽  
Shant Shahbazian
Keyword(s):  
Quantum Theory ◽  
Carbon Atom ◽  
Charge Density ◽  
Ab Initio ◽  
Atoms In Molecules ◽  
Central Carbon Atom ◽  
B3lyp Method ◽  
Central Carbon ◽  
Density Analysis ◽  
Concrete Ring

In this study, a detailed topological charge density analysis based on the quantum theory of atoms in molecules (QTAIM) developed by Bader and co-workers, has been accomplished (using the B3LYP method) on the CB62– anion and three planar isomers of the C3B4 species, which had been first proposed by Exner and Schleyer as examples of molecules containing hexacoordinate carbon atoms. The analysis uncovers the strong (covalent) interactions of boron atoms as well as the "nondirectional" interaction of central carbon atom with those peripheral atoms. On the other hand, instabilities have been found in the topological networks of (B6C)2– and B4C3(para) species. A detailed investigation of these instabilities demonstrates that the topology of charge density has a floppy nature near the equilibrium geometries of the species under study. Thus, these species seems to be best described as complexes of a relatively concrete ring containing boron or carbon atoms and a central carbon atom that is confined in the plane of the molecule, but with nondirectional interactions with the surrounding atoms.Key words: hypervalency, hexacoordinate carbon, quantum theory of atoms in molecules, charge density analysis, ab initio methods.

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