On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions

Heiko Jacobsen; Luigi Cavallo

doi:10.1002/cphc.201100705

On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions

ChemPhysChem ◽

10.1002/cphc.201100705 ◽

2011 ◽

Vol 13 (2) ◽

pp. 562-569 ◽

Cited By ~ 50

Author(s):

Heiko Jacobsen ◽

Luigi Cavallo

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Ligand Substitution ◽

Dft Methods

Download Full-text

Reply to the Comment by Grimme on: “On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions”

ChemPhysChem ◽

10.1002/cphc.201200165 ◽

2012 ◽

Vol 13 (6) ◽

pp. 1405-1406 ◽

Cited By ~ 11

Author(s):

Heiko Jacobsen ◽

Luigi Cavallo

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Ligand Substitution ◽

Dft Methods

Download Full-text

Comment on: “On the Accuracy of DFT Methods in Reproducing Ligand Substitution Energies for Transition Metal Complexes in Solution: The Role of Dispersive Interactions” by H. Jacobsen and L. Cavallo

ChemPhysChem ◽

10.1002/cphc.201200094 ◽

2012 ◽

Vol 13 (6) ◽

pp. 1407-1409 ◽

Cited By ~ 37

Author(s):

Stefan Grimme

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Ligand Substitution ◽

Dft Methods

Download Full-text

How Important is Metal-Carbon Back-Bonding for the Stability of Fullerene-Transition Metal Complexes? Role of Cage Sizes, Encapsulated Ions and Metal Ligands

Fullerenes and Relative Materials - Properties and Applications ◽

10.5772/intechopen.70068 ◽

2018 ◽

Cited By ~ 1

Author(s):

Ming-Chung Yang ◽

Ming-Der Su

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Metal Ligands ◽

Back Bonding ◽

The Stability

Download Full-text

Theoretical Study of the Exchange Coupling in Large Polynuclear Transition Metal Complexes Using DFT Methods

ChemInform ◽

10.1002/chin.200526174 ◽

2005 ◽

Vol 36 (26) ◽

Author(s):

Eliseo Ruiz

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Exchange Coupling ◽

Theoretical Study ◽

Dft Methods

Download Full-text

Reversible activation of covalent molecules by transition-metal complexes. The role of the covalent molecule

Accounts of Chemical Research ◽

10.1021/ar50011a003 ◽

1968 ◽

Vol 1 (11) ◽

pp. 335-344 ◽

Cited By ~ 310

Author(s):

Lauri Vaska

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes

Download Full-text

Oxidation of phenols by molecular oxygen catalysed by transition metal complexes. Comparison between the activity of various cobalt and manganese complexes and the role of peroxy intermediates

Journal of the Chemical Society Perkin Transactions 1 ◽

10.1039/p19840001971 ◽

1984 ◽

pp. 1971-1979 ◽

Cited By ~ 45

Author(s):

Maryvonne Frostin-Rio ◽

Danièle Pujol ◽

Claude Bied-Charreton ◽

Martine Perrée-Fauvet ◽

Alain Gaudemer

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Molecular Oxygen ◽

Transition Metal Complexes ◽

Manganese Complexes ◽

Oxidation Of Phenols

Download Full-text

Role of spin change in the stereomobile reactions of strong-field d6 transition-metal complexes

Inorganic Chemistry ◽

10.1021/ic50225a018 ◽

1981 ◽

Vol 20 (11) ◽

pp. 3673-3677 ◽

Cited By ~ 25

Author(s):

L. G. Vanquickenborne ◽

K. Pierloot

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Strong Field

Download Full-text

ChemInform Abstract: OXIDATION OF PHENOLS BY MOLECULAR OXYGEN CATALYZED BY TRANSITION METAL COMPLEXES. COMPARISON BETWEEN THE ACTIVITY OF VARIOUS COBALT AND MANGANESE COMPLEXES AND THE ROLE OF PEROXY INTERMEDIATES

Chemischer Informationsdienst ◽

10.1002/chin.198452096 ◽

1984 ◽

Vol 15 (52) ◽

Author(s):

M. FROSTIN-RIO ◽

D. PUJOL ◽

C. BIED-CHARRETON ◽

M. PERREE-FAUVET ◽

A. GAUDEMER

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Molecular Oxygen ◽

Transition Metal Complexes ◽

Manganese Complexes ◽

Oxidation Of Phenols

Download Full-text

The role of electronic delocalization in transition metal complexes from the electron localization function and the quantum theory of atoms in molecules viewpoints

Coordination Chemistry Reviews ◽

10.1016/j.ccr.2008.10.003 ◽

2009 ◽

Vol 253 (5-6) ◽

pp. 647-665 ◽

Cited By ~ 104

Author(s):

Eduard Matito ◽

Miquel Solà

Keyword(s):

Quantum Theory ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Atoms In Molecules ◽

Electron Localization Function ◽

Electron Localization ◽

Localization Function ◽

Electronic Delocalization

Download Full-text

Gas-phase ligand substitution reactions with the 17-electron transition-metal complexes (OC)4Fe-, (OC)5Cr-, and (OC)4MnH-

Organometallics ◽

10.1021/om00098a020 ◽

1988 ◽

Vol 7 (8) ◽

pp. 1820-1827 ◽

Cited By ~ 11

Author(s):

Richard N. McDonald ◽

Philip L. Schell

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Gas Phase ◽

Transition Metal Complexes ◽

Electron Transition ◽

Ligand Substitution ◽

Substitution Reactions ◽

Ligand Substitution Reactions

Download Full-text