scholarly journals Role of the Fermi Surface in Adsorbate−Metal Interactions:  An Energy Decomposition Analysis

2006 ◽  
Vol 110 (25) ◽  
pp. 12470-12479 ◽  
Author(s):  
P. H. T. Philipsen ◽  
E. J. Baerends
Keyword(s):  
Fermi Surface ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Metal Interactions

scholarly journals Cobalt-catalyzed C–H cyanations: Insights into the reaction mechanism and the role of London dispersion

2018 ◽  
Vol 14 ◽  
pp. 1537-1545 ◽  
Author(s):  
Eric Detmar ◽  
Valentin Müller ◽  
Daniel Zell ◽  
Lutz Ackermann ◽  
Martin Breugst
Keyword(s):  
Reaction Mechanism ◽  
Density Functional ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Local Energy ◽  
Energy Decomposition ◽  
Functional Theory ◽  
London Dispersion ◽  
Cobalt Center

Carboxylate-assisted cobalt(III)-catalyzed C–H cyanations are highly efficient processes for the synthesis of (hetero)aromatic nitriles. We have now analyzed the cyanation of differently substituted 2-phenylpyridines in detail computationally by density functional theory and also experimentally. Based on our investigations, we propose a plausible reaction mechanism for this transformation that is in line with the experimental observations. Additional calculations, including NCIPLOT, dispersion interaction densities, and local energy decomposition analysis, for the model cyanation of 2-phenylpyridine furthermore highlight that London dispersion is an important factor that enables this challenging C–H transformation. Nonbonding interactions between the Cp* ligand and aromatic and C–H-rich fragments of other ligands at the cobalt center significantly contribute to a stabilization of cobalt intermediates and transition states.

The role of Cr, Mo and W in the electronic delocalization and the metal–ring interaction in metallocene complexes

2018 ◽  
Vol 42 (7) ◽  
pp. 5334-5344 ◽  
Author(s):  
David Arias-Olivares ◽  
Dayán Páez-Hernández ◽  
Rafael Islas
Keyword(s):  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Metal Ring ◽  
Energy Decomposition ◽  
Natural Orbitals ◽  
Nucleus Independent Chemical Shift ◽  
Electronic Delocalization ◽  
Ring Interaction ◽  
Metallocene Complexes

Metal influence over triple-decker, sandwich-like and pyramidal structured benzenes was studied by means of energy decomposition analysis (Morokuma–Ziegler), combined with extended transition state natural orbitals for chemical valence, and Nucleus Independent Chemical Shift descriptors.

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.

Characterization of cisplatin/membrane interactions by QM/MM energy decomposition analysis

2021 ◽  
Vol 23 (36) ◽  
pp. 20533-20540
Author(s):  
Gustavo Cárdenas ◽  
Álvaro Pérez-Barcia ◽  
Marcos Mandado ◽  
Juan J. Nogueira
Keyword(s):  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Membrane Interactions

The interactions that control the permeation of cisplatin through a DOPC bilayer are unveiled by a QM/MM EDA scheme.

XEDA , a fast and multipurpose energy decomposition analysis program

2021 ◽  
Author(s):  
Zhen Tang ◽  
Yanlin Song ◽  
Shu Zhang ◽  
Wei Wang ◽  
Yuan Xu ◽  
...  
Keyword(s):  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Analysis Program ◽  
Energy Decomposition
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