Theoretical Evaluation of Electron Delocalization in Aromatic Molecules by Means of Atoms in Molecules (AIM) and Electron Localization Function (ELF) Topological Approaches

2005 ◽  
Vol 105 (10) ◽  
pp. 3911-3947 ◽  
Author(s):  
Jordi Poater ◽  
Miquel Duran ◽  
Miquel Solà ◽  
Bernard Silvi
Keyword(s):  
Atoms In Molecules ◽  
Electron Localization Function ◽  
Electron Delocalization ◽  
Electron Localization ◽  
Theoretical Evaluation ◽  
Localization Function ◽  
Aromatic Molecules

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

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

Electron Localization Function as a Measure of Electron Delocalization and Aromaticity

2011 ◽  
Vol 15 (20) ◽  
pp. 3619-3626 ◽  
Author(s):  
Patricio Fuentealba ◽  
Juan C. Santos
Keyword(s):  
Electron Localization Function ◽  
Electron Delocalization ◽  
Electron Localization ◽  
Localization Function

scholarly journals Quantum theory of atoms in molecules, electron localization function, and localized-orbital locator investigations on trans-(NHC)PtI2(para-NC5H4X) complexes

2020 ◽  
Vol 44 (7-8) ◽  
pp. 482-486
Author(s):  
Sarvin Hossien Saraf ◽  
Reza Ghiasi
Keyword(s):  
Quantum Theory ◽  
Substituent Effect ◽  
Atoms In Molecules ◽  
Electron Localization Function ◽  
Electron Localization ◽  
Localization Function ◽  
Hammett Constants ◽  
Localized Orbital ◽  
In Trans ◽  
Electron Donating Groups

In this study, the MPW1PW91 method is applied to analyze the quantum theory of atoms in molecules, the electron localization function, and the localized-orbital locator in trans-(NHC)PtI2( para-NC5H4X) (X = H, F, COOH, CN, NO2, Me, OH, NH2) complexes. The substituent effect is assessed in the presence of electron-withdrawing groups and electron-donating groups and their influence on the Pt–C and Pt–N bonds of the molecules is analyzed using quantum theory of atoms in molecules, electron localization function, and localized-orbital locator methods. In addition, the eta index (η) is used to evaluate the Pt–C and Pt–N bonds in the studied complexes. The correlations between electron localization function, localized-orbital locator, and the η index values of Pt–C and Pt–N bonds with Hammett constants (σp) and dual parameters (σI and σR) are given.

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

2012 ◽  
Vol 131 (3) ◽  
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

ChemInform Abstract: Electron Localization Function as a Measure of Electron Delocalization and Aromaticity

ChemInform ◽  
2012 ◽  
Vol 43 (12) ◽  
pp. no-no
Author(s):  
Patricio Fuentealba ◽  
Juan C. Santos
Keyword(s):  
Electron Localization Function ◽  
Electron Delocalization ◽  
Electron Localization ◽  
Localization Function
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