Theoretical study of one-electron bonds in a series of high-spin lithium–beryllium–hydrogen clusters: “Valence shell single-electron repulsion” rule and electron localization function analysis

Patrick Chaquin; Hilaire Chevreau

doi:10.1002/qua.21020

Theoretical study of one-electron bonds in a series of high-spin lithium–beryllium–hydrogen clusters: “Valence shell single-electron repulsion” rule and electron localization function analysis

International Journal of Quantum Chemistry ◽

10.1002/qua.21020 ◽

2006 ◽

Vol 107 (1) ◽

pp. 72-80 ◽

Cited By ~ 3

Author(s):

Patrick Chaquin ◽

Hilaire Chevreau

Keyword(s):

High Spin ◽

Theoretical Study ◽

Function Analysis ◽

Electron Localization Function ◽

Single Electron ◽

Electron Localization ◽

Valence Shell ◽

Hydrogen Clusters ◽

Localization Function ◽

Electron Repulsion

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A Theoretical Study on the Reaction Mechanism for the Bergman Cyclization from the Perspective of the Electron Localization Function and Catastrophe Theory

The Journal of Physical Chemistry A ◽

10.1021/jp0441947 ◽

2005 ◽

Vol 109 (16) ◽

pp. 3687-3693 ◽

Cited By ~ 42

Author(s):

Juan C. Santos ◽

Juan Andres ◽

Arie Aizman ◽

Patricio Fuentealba ◽

Victor Polo

Keyword(s):

Reaction Mechanism ◽

Catastrophe Theory ◽

Theoretical Study ◽

Electron Localization Function ◽

Electron Localization ◽

Bergman Cyclization ◽

Localization Function

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Enantiomerically Pure Alleno-Acetylenic Macrocycles: Synthesis, Solid-State Structures, Chiroptical Properties, and Electron Localization Function Analysis

Chemistry - A European Journal ◽

10.1002/chem.201001087 ◽

2010 ◽

Vol 16 (32) ◽

pp. 9796-9807 ◽

Cited By ~ 44

Author(s):

Pablo Rivera-Fuentes ◽

José Lorenzo Alonso-Gómez ◽

Ana G. Petrovic ◽

Paul Seiler ◽

Fabrizio Santoro ◽

...

Keyword(s):

Solid State ◽

Function Analysis ◽

Electron Localization Function ◽

Electron Localization ◽

Chiroptical Properties ◽

Enantiomerically Pure ◽

Localization Function ◽

Solid State Structures

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New insights on the bridge carbon–carbon bond in propellanes: A theoretical study based on the analysis of the electron localization function

Journal of Computational Chemistry ◽

10.1002/jcc.20615 ◽

2007 ◽

Vol 28 (5) ◽

pp. 857-864 ◽

Cited By ~ 34

Author(s):

Victor Polo ◽

Juan Andres ◽

Bernard Silvi

Keyword(s):

Theoretical Study ◽

Electron Localization Function ◽

Electron Localization ◽

Carbon Bond ◽

Localization Function ◽

Carbon Carbon Bond ◽

Bridge Carbon

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A theoretical study of the bonding in NO, (NO)2, (NO)2−and (NO)22−using a topological analysis of the electron localization function

Physical Chemistry Chemical Physics ◽

10.1039/b401310g ◽

2004 ◽

Vol 6 (13) ◽

pp. 3228-3234 ◽

Cited By ~ 10

Author(s):

Franck Fuster ◽

Christine Dézarnaud-Dandine ◽

Hilaire Chevreau ◽

Alain Sevin

Keyword(s):

Theoretical Study ◽

Topological Analysis ◽

Electron Localization Function ◽

Electron Localization ◽

Localization Function

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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 ◽

10.1002/chin.201633255 ◽

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

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Reaction force and electron localization function analysis of the metal chelation process in Mg(II)–thymine complex

Chemical Physics Letters ◽

10.1016/j.cplett.2007.02.007 ◽

2007 ◽

Vol 438 (1-3) ◽

pp. 93-98 ◽

Cited By ~ 27

Author(s):

Elizabeth Rincón ◽

Alejandro Toro-Labbé

Keyword(s):

Function Analysis ◽

Reaction Force ◽

Electron Localization Function ◽

Electron Localization ◽

Metal Chelation ◽

Localization Function

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A Theoretical Study of the Bonding in NO, (NO)2, (NO)-2 and (NO)2-2 Using a Topological Analysis of the Electron Localization Function.

ChemInform ◽

10.1002/chin.200441001 ◽

2004 ◽

Vol 35 (41) ◽

Author(s):

Franck Fuster ◽

Christine Dezarnaud-Dandine ◽

Hilaire Chevreau ◽

Alain Sevin

Keyword(s):

Theoretical Study ◽

Topological Analysis ◽

Electron Localization Function ◽

Electron Localization ◽

Localization Function

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Better Understanding of the Ring-Cleavage Process of Cyanocyclopropyl Anionic Derivatives. A Theoretical Study Based on the Electron Localization Function

The Journal of Organic Chemistry ◽

10.1021/jo052117h ◽

2006 ◽

Vol 71 (2) ◽

pp. 754-762 ◽

Cited By ~ 18

Author(s):

Victor Polo ◽

Luis R. Domingo ◽

Juan Andrés

Keyword(s):

Theoretical Study ◽

Electron Localization Function ◽

Ring Cleavage ◽

Electron Localization ◽

Localization Function ◽

Cleavage Process

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Nature of the PO bond in diphenylphosphonic acid: experimental charge density and electron localization function analysis

Mendeleev Communications ◽

10.1070/mc2002v012n04abeh001604 ◽

2002 ◽

Vol 12 (4) ◽

pp. 128-130 ◽

Cited By ~ 31

Author(s):

Konstantin A. Lyssenko ◽

Gennadii V. Grintselev-Knyazev ◽

Mikhail Yu. Antipin

Keyword(s):

Charge Density ◽

Function Analysis ◽

Electron Localization Function ◽

Electron Localization ◽

Localization Function ◽

Experimental Charge Density

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Hydrogen detachment driven by a repulsive 1πσ* state – an electron localization function study of 3-amino-1,2,4-triazole

Physical Chemistry Chemical Physics ◽

10.1039/c7cp06744e ◽

2018 ◽

Vol 20 (7) ◽

pp. 5210-5216 ◽

Cited By ~ 4

Author(s):

Andrzej Bil ◽

Zdzisław Latajka ◽

Malgorzata Biczysko

Keyword(s):

Function Analysis ◽

Electron Localization Function ◽

Electron Localization ◽

Localization Function ◽

Function Study ◽

A Charge

Electron localization function analysis reveals the details of a charge induced hydrogen detachment mechanism of 3-amino-1,2,4-triazole, identified recently as responsible for phototautomerization of the molecule.

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