ChemInform Abstract: Curly Arrows Meet Electron Density Transfers in Chemical Reaction Mechanisms: From Electron Localization Function (ELF) Analysis to Valence-Shell Electron-Pair Repulsion (VSEPR) Inspired Interpretation

ChemInform ◽  
2016 ◽  
Vol 47 (33) ◽  
Author(s):  
Juan Andres ◽  
Slawomir Berski ◽  
Bernard Silvi
Keyword(s):  
Electron Density ◽  
Chemical Reaction ◽  
Reaction Mechanisms ◽  
Electron Pair ◽  
Electron Localization Function ◽  
Electron Localization ◽  
Valence Shell ◽  
Localization Function ◽  
Shell Electron ◽  
Chemical Reaction Mechanisms

scholarly journals Curly arrows meet electron density transfers in chemical reaction mechanisms: from electron localization function (ELF) analysis to valence-shell electron-pair repulsion (VSEPR) inspired interpretation

2016 ◽  
Vol 52 (53) ◽  
pp. 8183-8195 ◽  
Author(s):  
Juan Andrés ◽  
Sławomir Berski ◽  
Bernard Silvi
Keyword(s):  
Electron Density ◽  
Chemical Reactions ◽  
Chemical Reaction ◽  
Reaction Mechanisms ◽  
Electron Pair ◽  
Reaction Path ◽  
Electron Localization ◽  
Valence Shell ◽  
Localization Function ◽  
Chemical Reaction Mechanisms

The displacement of the nuclei along the reaction path provides an explanatory interpretation of the electron density transfers making possible to understand chemical reactions.

Topological Unraveling the [3+2] Cycloaddition (32CA) Reaction between N-Methylphenylnitrone and Styrene Catalyzed by Chromium Tricarbonyl Complex from Electron Localization Function and Catastrophe Theory.

2021 ◽  
Author(s):  
Abel Idrice I ADJIEUFACK ◽  
Jean Moto Ongagna ◽  
Joseline Flore KENMOGNE KENMOGNE ◽  
Ibrahim M. Mbouombouo Ndassa
Keyword(s):  
Activation Energy ◽  
Catastrophe Theory ◽  
Reaction Mechanisms ◽  
Energy Analysis ◽  
Electron Localization Function ◽  
Electron Localization ◽  
Tricarbonyl Complex ◽  
Chromium Tricarbonyl ◽  
Localization Function

We have investigated the reaction mechanisms of [3+2] cycloaddition (32CA) between N-methylphenylnitrone and styrene catalyzed by chromium tricarbonyl complex at the MPWB1K/6-311G(d,p) level of approximation. Activation energy analysis reveals that...

Comparative experimental electron density and electron localization function study of thymidine based on 20 K X-ray diffraction data

2008 ◽  
Vol 64 (3) ◽  
pp. 363-374 ◽  
Author(s):  
Christian B. Hübschle ◽  
Birger Dittrich ◽  
Simon Grabowsky ◽  
Marc Messerschmidt ◽  
Peter Luger
Keyword(s):  
Electron Density ◽  
Electron Localization Function ◽  
Electron Localization ◽  
X Ray Diffraction ◽  
Data Set ◽  
X Ray ◽  
Localization Function ◽  
Intermolecular Contacts ◽  
Multipole Refinement ◽  
First Time

From a high-resolution X-ray data set (sin θ/λ = 1.1 Å−1) measured at 20 K the electron-density distribution of the nucleoside thymidine was derived by a classical multipole refinement and by application of the invariom formalism. Owing to the presence of the heteroaromatic thymine ring system two invariom models were compared which considered the nearest and next-nearest neighbors for the invariom assignments. Differences between the two invariom models were small for the bond topological and atomic properties – about five times smaller than differences with the classical multipole refinement. Even the latter differences are in the uncertainty ranges which are commonly observed in experimental charge-density work and were found in molecular regions involved in intermolecular contacts. The application of the constrained wavefunction-fitting approach allowed the electron localization function (ELF) to be obtained from the experimental X-ray data, which was graphically represented and topologically analyzed. ELF basin populations were derived from experiment for the first time. The electron populations in the disynaptic valence basins were related quantitatively to bond orders.

Topological analysis of the electron density and of the electron localization function of pyrene and its radicals

2005 ◽  
Vol 308 (1-2) ◽  
pp. 181-192 ◽  
Author(s):  
Jesús Hernández-Trujillo ◽  
Isidoro García-Cruz ◽  
José Manuel Martínez-Magadán
Keyword(s):  
Electron Density ◽  
Topological Analysis ◽  
Electron Localization Function ◽  
Electron Localization ◽  
Localization Function
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