Topological Analysis of Electron Densities: Is the Presence of an Atomic Interaction Line in an Equilibrium Geometry a Sufficient Condition for the Existence of a Chemical Bond?

2004 ◽  
Vol 10 (18) ◽  
pp. 4416-4421 ◽  
Author(s):  
Arne Haaland ◽  
Dimitry J. Shorokhov ◽  
Natalya V. Tverdova
Keyword(s):  
Chemical Bond ◽  
Topological Analysis ◽  
Atomic Interaction ◽  
Equilibrium Geometry ◽  
Sufficient Condition ◽  
Electron Densities

scholarly journals The nature of the chemical bond in oxyanionic crystals based on QTAIM topological analysis of electron densities

RSC Advances ◽  
2019 ◽  
Vol 9 (21) ◽  
pp. 12020-12033 ◽  
Author(s):  
Dmitry V. Korabel'nikov ◽  
Yuriy N. Zhuravlev
Keyword(s):  
Hydrogen Bonds ◽  
Chemical Bond ◽  
Topological Analysis ◽  
Electron Densities

The QTAIM topological analysis of the calculated electron densities in oxyanionic crystals revealed the covalency criteria for metal–oxygen and hydrogen bonds.

EDMA: a computer program for topological analysis of discrete electron densities

2012 ◽  
Vol 45 (3) ◽  
pp. 575-580 ◽  
Author(s):  
Lukáš Palatinus ◽  
Siriyara Jagannatha Prathapa ◽  
Sander van Smaalen
Keyword(s):  
Computer Program ◽  
Electron Density ◽  
Critical Points ◽  
Topological Analysis ◽  
Three Dimensional ◽  
Real Space ◽  
Principal Curvatures ◽  
Electron Densities ◽  
Structure Solution ◽  
Aperiodic Crystals

EDMAis a computer program for topological analysis of discrete electron densities according to Bader's theory of atoms in molecules. It locates critical points of the electron density and calculates their principal curvatures. Furthermore, it partitions the electron density into atomic basins and integrates the volume and charge of these atomic basins.EDMAcan also assign the type of the chemical element to atomic basins based on their integrated charges. The latter feature can be used for interpretation ofab initioelectron densities obtained in the process of structure solution. A particular feature ofEDMAis that it can handle superspace electron densities of aperiodic crystals in arbitrary dimensions.EDMAfirst generates real-space sections at a selected set of phases of the modulation wave, and subsequently analyzes each section as an ordinary three-dimensional electron density. Applications ofEDMAto model electron densities have shown that the relative accuracy of the positions of the critical points, the electron densities at the critical points and the Laplacian is of the order of 10−4or better.

scholarly journals Unconstrained and X-ray constrained extremely localized molecular orbitals: analysis of the reconstructed electron density

2014 ◽  
Vol 70 (6) ◽  
pp. 532-551 ◽  
Author(s):  
Leonardo H. R. Dos Santos ◽  
Alessandro Genoni ◽  
Piero Macchi
Keyword(s):  
Dipole Moments ◽  
Topological Analysis ◽  
Molecular Orbitals ◽  
Basis Sets ◽  
Electron Densities ◽  
X Ray ◽  
Localized Molecular Orbitals ◽  
New Strategy ◽  
Electron Distributions ◽  
Detailed Assessment

The recently developed X-ray constrained extremely localized molecular orbital (XC-ELMO) technique is a potentially useful tool for the determination and analysis of experimental electron densities. Molecular orbitals strictly localized on atoms, bonds or functional groups allow one to combine the quantum-mechanical rigour of the wavefunction-based approaches with the easy chemical interpretability typical of the traditional multipole models. In this paper, using very high quality X-ray diffraction data for the glycylglycine crystal, a detailed assessment of the capabilities and limitations of this new method is given. In particular, the effects of constraining the ELMO wavefunctions to experimental X-ray structure-factor amplitudes and the ability of the method to reproduce benchmark electron distributions have been accurately investigated. Topological analysis of the XC-ELMO electron densities and of the zero-flux surface-integrated charges and dipole moments shows that the new strategy is already reliable, provided that sufficiently flexible basis sets are used. These analyses also raise new questions and call for further improvements of the method.

Topological analysis of experimental electron densities

1999 ◽  
Vol 32 (2) ◽  
pp. 210-217 ◽  
Author(s):  
Mohamed Souhassou ◽  
Robert H. Blessing
Keyword(s):  
Amino Acid ◽  
Crystal Structures ◽  
Electron Density ◽  
Topological Analysis ◽  
Three Dimensional ◽  
Electron Densities ◽  
Acid Crystal ◽  
Density Distributions ◽  
Amino Acid Crystal ◽  
Experimental Electron Density

Practical computing algorithms are described for analysing the topology of experimental electron density distributions represented as either three-dimensional grid densities or multipolar pseudoatom superpositions. The algorithms are implemented in the programNEWPROP, results from which are illustrated with applications to twoN-acetyl,C-methylamide blocked amino acid crystal structures.

Understanding the structure and electronic properties of Th4+-water complexes

2013 ◽  
Vol 91 (9) ◽  
pp. 821-831 ◽  
Author(s):  
Christophe Gourlaouen ◽  
Carine Clavaguéra ◽  
Aude Marjolin ◽  
Jean-Philip Piquemal ◽  
Jean-Pierre Dognon
Keyword(s):  
Quantum Chemistry ◽  
Potential Energy Surfaces ◽  
Topological Analysis ◽  
Minimum Energy ◽  
Aqua Complex ◽  
Energy Curve ◽  
Equilibrium Geometry ◽  
Dissociation Pathway ◽  
Reference Potential ◽  
Dissociation Curves

We present a systematic quantum chemistry study of the [Th(H2O)n]4+ (n = 1 to 10) complexes to gain insight into their electronic structure and properties: the effect of the ligand distribution on the valence shells of the thorium(IV) ion is studied by means of the electron localization function (ELF) topological analysis. Particular care is given to the study of the mono-aqua complex both at its equilibrium geometry, using various tools such as energy decomposition analyses (EDA), and along its dissociation pathway. Indeed, as several electronic states cross the Th4 +-H2O0 ground state along the minimum energy path, we demonstrate that the diabatic representation implemented in MOLPRO is able to generate reference potential energy surfaces that will lead to the evaluation of diabatic dissociation curves. The calculated diabatic interaction energy curve will allow for a consistent parameterization of new generation force fields dedicated to heavy metals based on quantum chemistry.

Topological analysis of electron densities from Kohn-Sham and subsystem density functional theory

2008 ◽  
Vol 128 (4) ◽  
pp. 044114 ◽  
Author(s):  
Karin Kiewisch ◽  
Georg Eickerling ◽  
Markus Reiher ◽  
Johannes Neugebauer
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Topological Analysis ◽  
Electron Densities ◽  
Functional Theory
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