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

Andrzej Bil; Zdzisław Latajka; Malgorzata Biczysko

doi:10.1039/c7cp06744e

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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An atom-in-molecules and electron-localization-function study of the interaction between O 2 and V x O y + /V x O y ( x = 1, 2, y = 1-5) clusters

Theoretical Chemistry Accounts ◽

10.1007/s00214-002-0350-1 ◽

2002 ◽

Vol 108 (1) ◽

pp. 12-20 ◽

Cited By ~ 10

Author(s):

M. Calatayud ◽

S. Berski ◽

A. Beltran ◽

J. Andrés

Keyword(s):

Electron Localization Function ◽

Electron Localization ◽

Localization Function ◽

Function Study

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Creating Three Pentacoordinated Carbons in a Six-Membered Ring. An Atoms-in-Molecules and Electron-Localization Function Study on the Trishomocyclopropenyl Cation and Phosphorus, Sulfur, Arsenic, and Selenium Analogues

The Journal of Physical Chemistry A ◽

10.1021/jp030741x ◽

2003 ◽

Vol 107 (44) ◽

pp. 9434-9446 ◽

Cited By ~ 3

Author(s):

Nick Henry Werstiuk ◽

Yi-Gui Wang

Keyword(s):

Membered Ring ◽

Atoms In Molecules ◽

Electron Localization Function ◽

Electron Localization ◽

Localization Function ◽

Function Study

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Orbital Localization Criterion as a Complementary Tool in the Bonding Analysis by Means of Electron Localization Function: Study of the Sin(BH)5-n2- (n = 0–5) Clusters

The Journal of Physical Chemistry A ◽

10.1021/jp4081228 ◽

2013 ◽

Vol 117 (48) ◽

pp. 12953-12958 ◽

Cited By ~ 7

Author(s):

Ofelia B. Oña ◽

Diego R. Alcoba ◽

Alicia Torre ◽

Luis Lain ◽

Juan J. Torres-Vega ◽

...

Keyword(s):

Electron Localization Function ◽

Electron Localization ◽

Bonding Analysis ◽

Localization Function ◽

Function Study ◽

Localization Criterion

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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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Electron Localization Function Study on the Chemical Bonding in a Real Space for Tetrahedrane, Cubane, Adamantane, and Dodecahedrane and Their Perfluorinated Derivatives and Radical Anions

The Journal of Physical Chemistry A ◽

10.1021/jp501838g ◽

2014 ◽

Vol 118 (23) ◽

pp. 4147-4156 ◽

Cited By ~ 8

Author(s):

Slawomir Berski ◽

Agnieszka J. Gordon ◽

Zdzislaw Latajka

Keyword(s):

Chemical Bonding ◽

Real Space ◽

Electron Localization Function ◽

Radical Anions ◽

Electron Localization ◽

Localization Function ◽

Function Study

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The nature of the C–As bonds in arsaalkynes: an atoms in molecules and electron localization function study

Vincenzo Barone - Highlights in Theoretical Chemistry ◽

10.1007/978-3-642-34462-6_7 ◽

2012 ◽

pp. 53-65

Author(s):

Tiziana Marino ◽

Maria C. Michelini ◽

Nino Russo ◽

Emilia Sicilia ◽

Marirosa Toscano

Keyword(s):

Atoms In Molecules ◽

Electron Localization Function ◽

Electron Localization ◽

Localization Function ◽

Function Study

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The nature of the C–As bonds in arsaalkynes: an atoms in molecules and electron localization function study

Theoretical Chemistry Accounts ◽

10.1007/s00214-012-1141-y ◽

2012 ◽

Vol 131 (3) ◽

Cited By ~ 8

Author(s):

Tiziana Marino ◽

Maria C. Michelini ◽

Nino Russo ◽

Emilia Sicilia ◽

Marirosa Toscano

Keyword(s):

Atoms In Molecules ◽

Electron Localization Function ◽

Electron Localization ◽

Localization Function ◽

Function Study

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Quantum chemical topology description of the hydrogen transfer between the ethynyl radical and ammonia (C2H+NH3) – The electron localization function study

Chemical Physics Letters ◽

10.1016/j.cplett.2006.06.049 ◽

2006 ◽

Vol 426 (4-6) ◽

pp. 273-279 ◽

Cited By ~ 6

Author(s):

Slawomir Berski ◽

Zdzisław Latajka

Keyword(s):

Quantum Chemical ◽

Hydrogen Transfer ◽

Electron Localization Function ◽

Electron Localization ◽

Localization Function ◽

Function Study ◽

Chemical Topology ◽

Ethynyl Radical ◽

Quantum Chemical Topology

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A mechanism of the 1,3-dipolar cycloaddition between the hydrogen nitryl HNO2 and acetylene HCCH: The electron localization function study on evolution of the chemical bonds

International Journal of Quantum Chemistry ◽

10.1002/qua.22532 ◽

2011 ◽

Vol 111 (10) ◽

pp. 2378-2389 ◽

Cited By ~ 6

Author(s):

Slawomir Berski ◽

Zdzislaw Latajka

Keyword(s):

Electron Localization Function ◽

Dipolar Cycloaddition ◽

Electron Localization ◽

Chemical Bonds ◽

Localization Function ◽

Function Study

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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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