Molecular mechanism of hydrogen release reactions: Topological analysis using the electron localization function

Hydrogen Release ◽

Electron Localization ◽

Lewis Acid and Substituent Effects on the Molecular Mechanism for the Nazarov Reaction of Penta-1,4-dien-3-one and Derivatives. A Topological Analysis Based on the Combined Use of Electron Localization Function and Catastrophe Theory

Journal of Chemical Theory and Computation ◽

10.1021/ct7000304 ◽

2007 ◽

Vol 3 (3) ◽

pp. 816-823 ◽

Cited By ~ 27

Author(s):

Victor Polo ◽

Juan Andrés

Keyword(s):

Molecular Mechanism ◽

Lewis Acid ◽

Catastrophe Theory ◽

Topological Analysis ◽

Substituent Effects ◽

Electron Localization ◽

Nazarov Reaction ◽

Localization Function ◽

Combined Use

Topological Analysis of the Electron Localization Function (ELF) Applied to the Electrophilic Aromatic Substitution

The Journal of Physical Chemistry A ◽

10.1021/jp992783k ◽

2000 ◽

Vol 104 (4) ◽

pp. 852-858 ◽

Cited By ~ 67

Author(s):

Franck Fuster ◽

Alain Sevin ◽

Bernard Silvi

Keyword(s):

Topological Analysis ◽

Electrophilic Aromatic Substitution ◽

Electron Localization ◽

Aromatic Substitution ◽

Chemical Bonds in Minerals: Topological Analysis of the Electron Localization Function

Mineralogical Magazine ◽

10.1180/minmag.1994.58a.2.174 ◽

1994 ◽

Vol 58A (2) ◽

pp. 842-843 ◽

Cited By ~ 7

Author(s):

B. Silvi

Keyword(s):

Topological Analysis ◽

Electron Localization ◽

Chemical Bonds ◽

Protocovalent N–O bonding in methyl nitrite (CH3ONO) and ethyl nitrite (C2H5ONO). Topological analysis of the electron localization function (ELF) and electron localizability indicator (ELI-D) functions

Chemical Physics Letters ◽

10.1016/j.cplett.2010.05.054 ◽

2010 ◽

Vol 493 (4-6) ◽

pp. 392-398 ◽

Cited By ~ 7

Author(s):

Slawomir Berski ◽

Zdzislaw Latajka ◽

Agnieszka J. Gordon

Keyword(s):

Topological Analysis ◽

Electron Localization ◽

Methyl Nitrite ◽

Localization Function ◽

Ethyl Nitrite

Olefin Epoxidation by Molybdenum Peroxo Compound: Molecular Mechanism Characterized by the Electron Localization Function and Catastrophe Theory

The Journal of Physical Chemistry A ◽

10.1021/jp108440f ◽

2011 ◽

Vol 115 (4) ◽

pp. 514-522 ◽

Cited By ~ 21

Author(s):

Slawomir Berski ◽

Fabrício R. Sensato ◽

Victor Polo ◽

Juan Andrés ◽

V. S. Safont

Keyword(s):

Molecular Mechanism ◽

Catastrophe Theory ◽

Electron Localization ◽

Olefin Epoxidation ◽

The electronic structure of molecules with the BF and BCl bond in light of the topological analysis of electron localization function: Possibility of multiple bonds?

International Journal of Quantum Chemistry ◽

10.1002/qua.25781 ◽

2018 ◽

Vol 118 (24) ◽

pp. e25781 ◽

Cited By ~ 1

Author(s):

Grzegorz Mierzwa ◽

Agnieszka J. Gordon ◽

Slawomir Berski

Keyword(s):

Electronic Structure ◽

Topological Analysis ◽

Electron Localization ◽

Multiple Bonds ◽

Localization Function ◽

Structure Of Molecules

An electron localization function and catastrophe theory analysis on the molecular mechanism of gas-phase identity SN2 reactions

Theoretical Chemistry Accounts ◽

10.1007/s00214-008-0427-6 ◽

2008 ◽

Vol 120 (4-6) ◽

pp. 341-349 ◽

Cited By ~ 28

Author(s):

Victor Polo ◽

Patricio Gonzalez-Navarrete ◽

Bernard Silvi ◽

Juan Andres

Keyword(s):

Gas Phase ◽

Molecular Mechanism ◽

Catastrophe Theory ◽

Electron Localization ◽

Theory Analysis ◽

Localization Function ◽

Sn2 Reactions

Topological Analysis of the Electron Localization Function: A Help for Understanding the Complex Structure of Cryolitic Melts

Journal of The Electrochemical Society ◽

10.1149/1.1391910 ◽

1999 ◽

Vol 146 (6) ◽

pp. 2180-2183 ◽

Cited By ~ 9

Author(s):

Laurent Joubert ◽

Gérard Picard ◽

Bernard Silvi ◽

Franck Fuster

Keyword(s):

Topological Analysis ◽

Complex Structure ◽

Electron Localization ◽

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 ◽

An Aromaticity Scale Based on the Topological Analysis of the Electron Localization Function Including σ and π Contributions

Journal of Chemical Theory and Computation ◽

10.1021/ct0499276 ◽

2004 ◽

Vol 1 (1) ◽

pp. 83-86 ◽

Cited By ~ 92

Author(s):

Juan C. Santos ◽

Juan Andres ◽

Arie Aizman ◽

Patricio Fuentealba

Keyword(s):

Topological Analysis ◽

Electron Localization ◽