Anion–π recognition between [M(CN)6]3− complexes and HAT(CN)6: structural matching and electronic charge density modification

2017 ◽  
Vol 46 (11) ◽  
pp. 3482-3491 ◽  
Author(s):  
Jedrzej Kobylarczyk ◽  
Dawid Pinkowicz ◽  
Monika Srebro-Hooper ◽  
James Hooper ◽  
Robert Podgajny
Keyword(s):  
Charge Transfer ◽  
Solid State ◽  
Charge Density ◽  
Building Blocks ◽  
Electronic Charge ◽  
Anionic Complex ◽  
Anion Receptor ◽  
Electronic Charge Density ◽  
Ct System ◽  
Structural Matching

The first example of an anion–π charge transfer (CT) system between an anionic complex and a multisite anion receptor in the solid state and in solution was constructed based on prediction of structural and electronic matching of the building blocks.

Dynamical and Quantumchemical Characteristics of Electronic Charge Density Transfer Processes

2000 ◽  
Vol 214 (2) ◽  
Author(s):  
Wolfram Lorenz
Keyword(s):  
Charge Transfer ◽  
Charge Density ◽  
Condensed Matter ◽  
Chemical Processes ◽  
Electronic Charge ◽  
Partial Charge Transfer ◽  
Electronic Charge Density ◽  
Transfer Processes ◽  
Electronic Charge Transfer ◽  
Density Transfer

Exploration of electronic charge transfer requires quantumtheoretical support. On the line of previous work, the dynamical and quantumchemical foundation of electronic charge density transfer, or partial charge transfer in condensed-matter chemical processes, is explicated in terms of charge density conservation and local completeness of finite LCAO expansion. Accompanying discussion is focussed on recent

Ab initio Hartree–Fock study of the electronic charge density of the cubic boron nitride and its comparison with experiments

1996 ◽  
Vol 52 (4) ◽  
pp. 586-595 ◽  
Author(s):  
A. Lichanot ◽  
P. Azavant ◽  
U. Pietsch
Keyword(s):  
Charge Transfer ◽  
Boron Nitride ◽  
Charge Density ◽  
Ab Initio ◽  
Cubic Boron Nitride ◽  
Electronic Charge ◽  
Total Density ◽  
Electronic Charge Density ◽  
Acta Cryst ◽  
Hartree Fock

The electronic charge density of cubic boron nitride is calculated within the ab initio Hartree–Fock approximation using the program CRYSTAL. Based on Debye hypothesis, the thermal motion of atoms is considered by disturbing the atomic orbitals by mean-square displacements given from experiment. The calculated difference charge density obtained by subtraction of the total density and that of an independent atomic model (IAM) is characterized by a charge-density accumulation between next neighbours slightly shifted towards the nitrogen. The calculated X-ray structure amplitudes are compared with two different data sets [Josten (1985). Thesis. University of Bonn, Germany; Eichhorn, Kirfel, Grochowski & Serda (1991). Acta Cryst. B47, 843–848]. In both cases, very good agreement is found beyond the 420 reflection. The first six structure amplitudes are generally lower or larger compared with Josten's and Eichhorn et al.'s data, respectively. Whereas our charge density can be interpreted by a balanced ratio between covalent overlap and electronic charge transfer between neighbouring valence shells, the density plots calculated from experimental data express either the charge transfer (Josten, 1985) or the covalency (Eichorn et al., 1991).

Electronic charge density and bonding in two NiAs‐type solids: TiS and VS

1982 ◽  
Vol 76 (8) ◽  
pp. 4080-4088 ◽  
Author(s):  
Jan Nakahara ◽  
Hugo Franzen ◽  
David K. Misemer
Keyword(s):  
Charge Density ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Nias Type

The effect of electron-pair donor solvents on methylene reactivity

1987 ◽  
Vol 65 (12) ◽  
pp. 2774-2778 ◽  
Author(s):  
Miquel Moreno ◽  
José M. Lluch ◽  
Antonio Oliva ◽  
Juan Bertrán
Keyword(s):  
Water Molecule ◽  
Charge Density ◽  
Electron Pair ◽  
Reaction Coordinate ◽  
Basis Set ◽  
Electronic Charge ◽  
Electronic Charge Density ◽  
Donor Solvent ◽  
Solvation Parameters ◽  
Split Valence

The effect of electron pair donor solvents on methylene reactivity has been theoretically studied by means of abinitio methods, using the split valence 3-21G basis set. The calculations have been done on the well-known methylene addition to ethylene, taking one water molecule in order to represent the donor solvent. We have shown that the process takes place via the formation of a reversible complex between water and methylene, the formation of this complex permitting to explain the experimentally observed decrease of methylene's electrophilicity. The analysis of the variation of the electronic charge density and of the solvation parameters along the reaction coordinate have also allowed to interpret the reaction in terms of the transfer of an electrophile (methylene) from a nucleophile (water) to another nucleophile (ethylene).

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.

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