Relationship between the Critical Points Found by the Electron Localization Function and Atoms in Molecules Approaches in Adducts with Hydrogen Bonds

2007 ◽  
Vol 111 (43) ◽  
pp. 11147-11152 ◽  
Author(s):  
Alejandra M. Navarrete-López ◽  
Jorge Garza ◽  
Rubicelia Vargas
Keyword(s):  
Hydrogen Bonds ◽  
Critical Points ◽  
Atoms In Molecules ◽  
Electron Localization Function ◽  
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.

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