scholarly journals Path-Dependency of Energy Decomposition Analysis & the Elusive Nature of Bonding

2021 ◽  
Author(s):  
Jordi Poater ◽  
Diego M Andrada ◽  
Miquel Solà ◽  
Cina Foroutan-Nejad
Keyword(s):  
Shell Model ◽  
Decomposition Analysis ◽  
Closed Shell ◽  
Path Dependency ◽  
Model Systems ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Analysis Scheme ◽  
Energy Components

Here, we provide evidence of the path-dependency of the energy components of the energy decomposition analysis scheme, EDA, by studying a set of thirty-one closed-shell model systems with D2h symmetry...

scholarly journals Path-Dependency of Energy Decomposition Analysis & the Elusive Nature of Bonding

2021 ◽  
Author(s):  
Jordi Poater ◽  
Diego M. Andrada ◽  
Miquel Sola ◽  
Cina Foroutan-Nejad
Keyword(s):  
Point Group ◽  
Decomposition Analysis ◽  
Path Dependency ◽  
Model Systems ◽  
Energy Decomposition Analysis ◽  
Grey Zone ◽  
Energy Decomposition ◽  
Symmetry Point Group ◽  
Analysis Scheme ◽  
Energy Components

Here, we provide evidence of the path-dependency of the energy components of the energy decomposition analysis scheme, EDA, by studying a set of thirty-one closed-shell model systems with D2h symmetry point group. For each system, we computed EDA components from nine different pathways and numerically showed that the relative magnitudes of the components differ substantially from one path to the other. Not surprisingly, yet unfortunately, the most significant variations in the relative magnitudes of the EDA components appear in the case of species with bonds within the grey zone of covalency and ionicity. We further discussed that the role of anions and their effect on arbitrary Pauli repulsion energy components affects the nature of bonding defined by EDA. The outcome variation by the selected partitioning scheme of EDA might bring arbitrariness when a careful comparison is overlooked.

Energy components in energy decomposition analysis (EDA) are path functions; why does it matter?

2020 ◽  
Vol 22 (39) ◽  
pp. 22459-22464 ◽  
Author(s):  
Diego M. Andrada ◽  
Cina Foroutan-Nejad
Keyword(s):  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Energy Components

EDA energy components are path functions. Is there any preferred path for EDA?

Towards energy decomposition analysis for open and closed shell f-elements mono aqua complexes

2013 ◽  
Vol 563 ◽  
pp. 25-29 ◽  
Author(s):  
A. Marjolin ◽  
C. Gourlaouen ◽  
C. Clavaguéra ◽  
J.-P. Dognon ◽  
J.-P. Piquemal
Keyword(s):  
Decomposition Analysis ◽  
Closed Shell ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Aqua Complexes

scholarly journals Probing radical–molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals

2020 ◽  
Vol 22 (23) ◽  
pp. 12867-12885
Author(s):  
Yuezhi Mao ◽  
Daniel S. Levine ◽  
Matthias Loipersberger ◽  
Paul R. Horn ◽  
Martin Head-Gordon
Keyword(s):  
Dft Calculations ◽  
Second Generation ◽  
Decomposition Analysis ◽  
Closed Shell ◽  
Energy Decomposition Analysis ◽  
Proper Treatment ◽  
Energy Decomposition ◽  
Localized Molecular Orbitals ◽  
Intermolecular Complexes ◽  
Molecule Interactions

Proper treatment of intermolecular complexes formed by radicals and closed-shell molecules in energy decomposition analysis of DFT calculations.

scholarly journals Direct estimate of the internal π-donation to the carbene centre within N-heterocyclic carbenes and related molecules

2015 ◽  
Vol 11 ◽  
pp. 2727-2736 ◽  
Author(s):  
Diego M Andrada ◽  
Nicole Holzmann ◽  
Thomas Hamadi ◽  
Gernot Frenking
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Decomposition Analysis ◽  
Heterocyclic Carbenes ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Direct Estimate ◽  
Functional Theory ◽  
Bonding Analysis

Fifteen cyclic and acylic carbenes have been calculated with density functional theory at the BP86/def2-TZVPP level. The strength of the internal X→p(π) π-donation of heteroatoms and carbon which are bonded to the C(II) atom is estimated with the help of NBO calculations and with an energy decomposition analysis. The investigated molecules include N-heterocyclic carbenes (NHCs), the cyclic alkyl(amino)carbene (cAAC), mesoionic carbenes and ylide-stabilized carbenes. The bonding analysis suggests that the carbene centre in cAAC and in diamidocarbene have the weakest X→p(π) π-donation while mesoionic carbenes possess the strongest π-donation.

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