The role of electronic delocalization in transition metal complexes from the electron localization function and the quantum theory of atoms in molecules viewpoints

2009 ◽  
Vol 253 (5-6) ◽  
pp. 647-665 ◽  
Author(s):  
Eduard Matito ◽  
Miquel Solà
Keyword(s):  
Quantum Theory ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Atoms In Molecules ◽  
Electron Localization Function ◽  
Electron Localization ◽  
Localization Function ◽  
Electronic Delocalization

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.

Quantum Theory: The Challenge of Transition Metal Complexes

2021 ◽  
Vol 23 (4) ◽  
pp. 2533-2534
Author(s):  
Chantal Daniel ◽  
Leticia González ◽  
Frank Neese
Keyword(s):  
Physical Chemistry ◽  
Quantum Theory ◽  
Transition Metal ◽  
Metal Complexes ◽  
Transition Metal Complexes ◽  
Chemical Physics

Chantal Daniel, Leticia González and Frank Neese introduce the Physical Chemistry Chemical Physics themed collection on Quantum Theory: The Challenge of Transition Metal Complexes.

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