scholarly journals A periodic energy decomposition analysis method for the investigation of chemical bonding in extended systems

2015 ◽  
Vol 142 (19) ◽  
pp. 194105 ◽  
Author(s):  
Marc Raupach ◽  
Ralf Tonner
Keyword(s):  
Chemical Bonding ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Analysis Method ◽  
Energy Decomposition ◽  
Extended Systems

scholarly journals Variational Energy Decomposition Analysis of Chemical Bonding. 1. Spin-Pure Analysis of Single Bonds

2016 ◽  
Vol 12 (10) ◽  
pp. 4812-4820 ◽  
Author(s):  
Daniel S. Levine ◽  
Paul R. Horn ◽  
Yuezhi Mao ◽  
Martin Head-Gordon
Keyword(s):  
Chemical Bonding ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Single Bonds

scholarly journals Energy Decomposition Analysis Method for Metallic Systems

2021 ◽  
Author(s):  
Han Chen ◽  
Chris-Kriton Skylaris
Keyword(s):  
Decomposition Analysis ◽  
Molecular Orbitals ◽  
Energy Decomposition Analysis ◽  
Analysis Method ◽  
Energy Decomposition ◽  
Localized Molecular Orbitals ◽  
Metallic Systems

In this work, we present the first extension of an energy decomposition analysis (EDA) method to metallic systems. We extend the theory of our Hybrid Absolutely Localized Molecular Orbitals (HALMO)...

scholarly journals Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals

2016 ◽  
Vol 18 (33) ◽  
pp. 23067-23079 ◽  
Author(s):  
Paul R. Horn ◽  
Yuezhi Mao ◽  
Martin Head-Gordon
Keyword(s):  
Second Generation ◽  
Decomposition Analysis ◽  
Molecular Orbitals ◽  
Energy Decomposition Analysis ◽  
Analysis Method ◽  
Energy Decomposition ◽  
Localized Molecular Orbitals ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Second generation of variational energy decomposition analysis method based on absolutely localized molecular orbitals.

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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