Effects of Xenon Insertion into Hydrogen Bromide. Comparison of the Electronic Structure of the HBr···CO2 and HXeBr···CO2 Complexes Using Quantum Chemical Topology Methods: Electron Localization Function, Atoms in Molecules and Symmetry Adapted Perturbation Theory

2014 ◽  
Vol 118 (22) ◽  
pp. 3980-3989 ◽  
Author(s):  
Emilia Makarewicz ◽  
Agnieszka J. Gordon ◽  
Krzysztof Mierzwicki ◽  
Zdzislaw Latajka ◽  
Slawomir Berski
Keyword(s):  
Perturbation Theory ◽  
Electronic Structure ◽  
Quantum Chemical ◽  
Hydrogen Bromide ◽  
Atoms In Molecules ◽  
Electron Localization Function ◽  
Electron Localization ◽  
Localization Function ◽  
Chemical Topology ◽  
Quantum Chemical Topology

Quantum Chemical Topology of the Electron Localization Function in the Field of Attosecond Electron Dynamics

2018 ◽  
Vol 9 (4) ◽  
pp. 844-850 ◽  
Author(s):  
Angela Parise ◽  
Aurelio Alvarez-Ibarra ◽  
Xiaojing Wu ◽  
Xiaodong Zhao ◽  
Julien Pilmé ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Electron Localization Function ◽  
Electron Localization ◽  
Electron Dynamics ◽  
Localization Function ◽  
Chemical Topology ◽  
Quantum Chemical Topology

scholarly journals The nature of resonance-assisted hydrogen bonds: a quantum chemical topology perspective

2016 ◽  
Vol 18 (38) ◽  
pp. 26383-26390 ◽  
Author(s):  
José Manuel Guevara-Vela ◽  
Eduardo Romero-Montalvo ◽  
Aurora Costales ◽  
Ángel Martín Pendás ◽  
Tomás Rocha-Rinza
Keyword(s):  
Charge Transfer ◽  
Hydrogen Bonds ◽  
Quantum Chemical ◽  
Electron Localization ◽  
Chemical Topology ◽  
Quantum Chemical Topology ◽  
New Interpretation

We give a new interpretation of Resonance Assisted Hydrogen Bonds (RAHBs) in which RAHB formation leads to an overall electron localization excluding covalency as the main source of stabilization. The most relevant contributions to the RAHB energetics are electrostatics, polarization and charge transfer.

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

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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