Département de chimie moléculaire

Origin of the Zero-Field Splitting in Mononuclear Octahedral Dihalide MnII Complexes: An Investigation by Multifrequency High-Field Electron Paramagnetic Resonance and Density Functional Theory., Duboc, Carole, Phoeung Thida, Zein Samir, Pécaut Jacques, Collomb Marie-Noelle, and Neese Frank , Inorg. Chem., Volume 46, Number 12, p.4905–4916, (2007)

Definition of magneto-structural correlations for the MnII ion., Duboc, Carole, Collomb Marie-Noelle, Pécaut Jacques, Deronizer Alain, and Neese Frank , Chem. - A Eur. J., Volume 14, Number 21, p.6498–6509, (2008)

A Systematic Density Functional Study of the Zero-Field Splitting in Mn(II) Coordination Compounds., Zein, Samir, Duboc Carole, Lubitz Wolfgang, and Neese Frank , Inorg. Chem., Volume 47, Number 1, p.134–142, (2008)

Trinuclear Terpyridine Frustrated Spin System with a MnIV3O4 Core: Synthesis, Physical Characterization, and Quantum Chemical Modeling of Its Magnetic Properties., Baffert, Carole, Orio Maylis, Pantazis Dimitrios A., Duboc Carole, Blackman Allan, Blondin Geneviève, Neese Frank, Deronizer Alain, and Collomb Marie-Noelle , Inorg. Chem., Volume 48, Number 21, p.10281–10288, (2009)

Understanding the Zero-Field Splitting of Mononuclear Manganese(II) Complexes from Combined EPR Spectroscopy and Quantum Chemistry., Duboc, Carole, Collomb Marie-Noelle, and Neese Frank , Appl. Magn. Reson., Volume 37, Number 1-4, p.229–245, (2009)

An unusual stable mononuclear MnIII bis-terpyridine complex exhibiting Jahn-Teller compression: electrochemical synthesis, physical characterisation and theoretical study., Romain, Sophie, Duboc Carole, Neese Frank, Rivière Eric, Hanton Lyall R., Blackman Allan, Philouze Christian, Leprêtre Jean-Claude, Deronizer Alain, and Collomb Marie-Noelle , Chem. - A Eur. J., Volume 15, Number 4, p.980–988, (2009)

Reversible Apical Coordination of Imidazole between the Ni(III) and Ni(II) Oxidation States of a Dithiolate Complex: A Process Related to the Ni Superoxide Dismutase., Gennari, Marcello, Orio Maylis, Pécaut Jacques, Neese Frank, Collomb Marie-Noelle, and Duboc Carole , Inorg. Chem., Volume 49, Number 14, p.6399–6401, (2010)

Spin Interaction in Octahedral Zinc Complexes of Mono- and Diradical Schiff and Mannich Bases., Orio, Maylis, Philouze Christian, Jarjayes Olivier, Neese Frank, and Thomas Fabrice , Inorg. Chem., Volume 49, Number 2, p.646–658, (2010)

Systematic Theoretical Study of the Zero-Field Splitting in Coordination Complexes of Mn(III). Density Functional Theory versus Multireference Wave Function Approaches., Duboc, Carole, Ganyushin Dmitry, Sivalingam Kantharuban, Collomb Marie-Noelle, and Neese Frank , J. Phys. Chem. A, Volume 114, Number 39, p.10750–10758, (2010)

Unsymmetrical one-electron oxidized Ni(II)-bis(salicylidene) complexes: a protonation-induced shift of the oxidation site., Kochem, Amélie, Orio Maylis, Jarjayes Olivier, Neese Frank, and Thomas Fabrice , Chem. Commun. (Cambridge, United Kingdom), Volume 46, Number 36, p.6765–6767, (2010)

X-Ray Structures of Copper(II) and Nickel(II) Radical Salen Complexes: The Preference of Galactose Oxidase for Copper(II)., Orio, Maylis, Jarjayes Olivier, Kanso Hussein, Philouze Christian, Neese Frank, and Thomas Fabrice , Angew. Chemie, Int. Ed., Volume 49, Number 29, p.4989–4992, S4989/1–S4989/20, (2010)

Experimental and Computational Investigation of Thiolate Alkylation in NiII and ZnII Complexes: Role of the Metal on the Sulfur Nucleophilicity., Gennari, Marcello, Retegan Marius, DeBeer Serena, Pécaut Jacques, Neese Frank, Collomb Marie-Noelle, and Duboc Carole , Inorg. Chem., Volume 50, Number 20, p.10047–10055, (2011)

A Fully Delocalized Mixed-Valence Bis-$μ$(Thiolato) Dicopper Complex: A Structural and Functional Model of the Biological CuA Center., Gennari, Marcello, Pécaut Jacques, DeBeer Serena, Neese Frank, Collomb Marie-Noelle, and Duboc Carole , Angew. Chemie, Int. Ed., Volume 50, Number 25, p.5662–5666, S5662/1–S5662/16, (2011)

Influence of Mixed Thiolate/Thioether versus Dithiolate Coordination on the Accessibility of the Uncommon +I and +III Oxidation States for the Nickel Ion: An Experimental and Computational Study., Gennari, Marcello, Orio Maylis, Pécaut Jacques, Bothe Eberhard, Neese Frank, Collomb Marie-Noelle, and Duboc Carole , Inorg. Chem., Volume 50, Number 8, p.3707–3716, (2011)

Manganese K$\beta$ X-ray Emission Spectroscopy As a Probe of Metal-Ligand Interactions., Beckwith, Martha A., Roemelt Michael, Collomb Marie-Noelle, Duboc Carole, Weng Tsu-Chien, Bergmann Uwe, Glatzel Pieter, Neese Frank, and DeBeer Serena. , Inorg. Chem., Volume 50, Number 17, p.8397–8409, (2011)

Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal-Ligand Interactions in Coordination Compounds., Roemelt, Michael, Beckwith Martha A., Duboc Carole, Collomb Marie-Noelle, Neese Frank, and DeBeer Serena. , Inorg. Chem., Volume 51, Number 1, p.680–687, (2012)

A combined high-field EPR and quantum chemical study on a weakly ferromagnetically coupled dinuclear Mn(III) complex. A complete analysis of the EPR spectrum beyond the strong coupling limit., Retegan, Marius, Collomb Marie-Noelle, Neese Frank, and Duboc Carole , Phys. Chem. Chem. Phys., Volume 15, Number 1, p.223–234, (2013)

Calcium and heterometallic manganese-calcium complexes supported by tripodal pyridine-carboxylate ligands: structural, EPR and theoretical investigations., Gerey, Bertrand, Gennari Marcello, Gouré Eric, Pécaut Jacques, Blackman Allan, Pantazis Dimitrios A., Neese Frank, Molton Florian, Fortage Jérôme, Duboc Carole, et al. , Dalt. Trans., Volume 44, Number 28, p.12757–12770, (2015)

Dioxygen Activation and Catalytic Reduction to Hydrogen Peroxide by a Thiolate-Bridged Dimanganese(II) Complex with a Pendant Thiol., Gennari, Marcello, Brazzolotto Deborah, Pécaut Jacques, Cherrier Mickael V., Pollock Christopher J., DeBeer Serena, Retegan Marius, Pantazis Dimitrios A., Neese Frank, Rouzières Mathieu, et al. , J. Am. Chem. Soc., Volume 137, Number 26, p.8644–8653, (2015)

How Accurately Can Extended X-ray Absorption Spectra Be Predicted from First Principles? Implications for Modeling the Oxygen-Evolving Complex in Photosystem II., Beckwith, Martha A., Ames William, Vila Fernando D., Krewald Vera, Pantazis Dimitrios A., Mantel Claire, Pécaut Jacques, Gennari Marcello, Duboc Carole, Collomb Marie-Noelle, et al. , J. Am. Chem. Soc., Volume 137, Number 40, p.12815–12834, (2015)