Natural Energy Decomposition Analysis:  Extension to Density Functional Methods and Analysis of Cooperative Effects in Water Clusters

2005 ◽  
Vol 109 (51) ◽  
pp. 11936-11940 ◽  
Author(s):  
Eric D. Glendening
Keyword(s):  
Density Functional ◽  
Water Clusters ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Cooperative Effects ◽  
Density Functional Methods ◽  
Functional Methods ◽  
Natural Energy

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.

scholarly journals Correction: New light on an old debate: does the RCN–PtCl2 bond include any back-donation? RCN ← PtCl2 backbonding vs. the IR νCN blue-shift dichotomy in organonitriles–platinum(ii) complexes. A thorough density functional theory – energy decomposition analysis study

2019 ◽  
Vol 48 (35) ◽  
pp. 13491-13492 ◽  
Author(s):  
Girolamo Casella ◽  
Célia Fonseca Guerra ◽  
Silvia Carlotto ◽  
Paolo Sgarbossa ◽  
Roberta Bertani ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Decomposition Analysis ◽  
Blue Shift ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Functional Theory ◽  
Dalton Trans ◽  
Analysis Study ◽  
Back Donation

Correction for ‘New light on an old debate: does the RCN–PtCl2 bond include any back-donation? RCN ← PtCl2 backbonding vs. the IR νCN blue-shift dichotomy in organonitriles–platinum(ii) complexes. A thorough density functional theory – energy decomposition analysis study’ by Girolamo Casella et al., Dalton Trans., 2019, DOI: 10.1039/c9dt02440a.

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.

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