scholarly journals Intuitive Density Functional Theory-Based Energy Decomposition Analysis for Protein–Ligand Interactions

2017 ◽  
Vol 13 (4) ◽  
pp. 1837-1850 ◽  
Author(s):  
M. J. S. Phipps ◽  
T. Fox ◽  
C. S. Tautermann ◽  
C.-K. Skylaris
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Energy Decomposition ◽  
Functional Theory ◽  
Protein Ligand Interactions ◽  
Ligand Interactions

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.

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 (34) ◽  
pp. 12974-12985
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 ◽  
Analysis Study ◽  
Back Donation

Disentagling the RCN←PtII π back-donation vs. νCN blue-shift dichotomy in organonitrile-PtII complexes.

scholarly journals Energy decomposition analysis of single bonds within Kohn–Sham density functional theory

2017 ◽  
Vol 114 (48) ◽  
pp. 12649-12656 ◽  
Author(s):  
Daniel S. Levine ◽  
Martin Head-Gordon
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Decomposition Analysis ◽  
Spin Coupling ◽  
Energy Decomposition Analysis ◽  
Spin Projection ◽  
Chemical Bonds ◽  
Energy Decomposition ◽  
Functional Theory ◽  
Metal Metal

An energy decomposition analysis (EDA) for single chemical bonds is presented within the framework of Kohn–Sham density functional theory based on spin projection equations that are exact within wave function theory. Chemical bond energies can then be understood in terms of stabilization caused by spin-coupling augmented by dispersion, polarization, and charge transfer in competition with destabilizing Pauli repulsions. The EDA reveals distinguishing features of chemical bonds ranging across nonpolar, polar, ionic, and charge-shift bonds. The effect of electron correlation is assessed by comparison with Hartree–Fock results. Substituent effects are illustrated by comparing the C–C bond in ethane against that in bis(diamantane), and dispersion stabilization in the latter is quantified. Finally, three metal–metal bonds in experimentally characterized compounds are examined: a MgI–MgI dimer, the ZnI–ZnI bond in dizincocene, and the Mn–Mn bond in dimanganese decacarbonyl.

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