Jean-Marie Mouesca

Hunting of Endogenous and Exogenous Radical Species into DNA Cleavage Catalysed by a Mn2+-dependent Deoxyribozyme

Mahdi Khalil, Christine Saint‐Pierre, Leonid Rapatskiy, Paolo Cleto Bruzzese et autres

DNAzymes, catalytically active DNA molecules, do perform DNA cleavage through metal ion co-factors (dia- and para-magnetic cofactors). The radical path through which the cleavage occurs is characterized by several radical species. Identify those species, as well as the fine tuning of the …

kz, fr, it, us, gb (code pays fourni par la source)

Electrocatalytic reduction of protons to dihydrogen by the cobalt tetraazamacrocyclic complex [Co(N 4 H)Cl 2 ] + : mechanism and benchmarking of performances

Chengbo Li, Andrew J. Bagnall, Dongyue Sun, Julia Rendon et autres

The mechanism of H 2 evolution catalyzed by the [Co(N 4 H)Cl 2 ] + complex is elucidated with quantitative determination of the rate-constants for the various protonation steps, and the identification of the aliphatic amine to act as a proton relay.

fr, cn, se (code pays fourni par la source)

CCDC 1051348: Experimental Crystal Structure Determination

Alfonso Zambon, Jean-Marie Mouesca, Cristina C. Gheorghiu, Ariane Bayle et autres

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, …

M{ö}ssbauer characterization of an unusual high-spin side-on peroxo-Fe3+ species in the active site of superoxide reductase from Desulfoarculus Baarsii. Density functional calculations on related models

Olivier Horner, Jean-Marie Mouesca, Jean‐Louis Oddou, C. Jeandey et autres

Superoxide reductase (SOR) is an Fe protein that catalyzes the reduction of superoxide to give H(2)O(2). Recently, the mutation of the Glu47 residue into alanine (E47A) in the active site of SOR from Desulfoarculus baarsii has allowed the stabilization of an iron-peroxo …

fr, us (code pays fourni par la source)

Ferromagnetic Spin Coupling through the 3,4′-Biphenyl Moiety in Arylamine Oligomers—Experimental and Computational Study

Vincent Maurel, Łukasz Skórka, Nicolas Onofrio, Ewa Szewczyk et autres

This report describes the study of a dimer d 2+ and a linear trimer t 3+ of amminium radical cations coupled by 3,4′-biphenyl spin coupling units. The synthesis of the parent diamine and triamine and their optical and electrochemical properties obtained by …

fr, pl (code pays fourni par la source)

Biomimetic assembly and activation of [FeFe]-hydrogenases

Gustav Berggren, Agnieszka Adamska, Camilla Lambertz, Trevor R. Simmons et autres

fr, se, de (code pays fourni par la source)

Magnetic properties of a doped linear polyarylamine bearing a high concentration of coupled spins (S = 1)

Vincent Maurel, Mohammad Jouni, Piotr Baran, Nicolas Onofrio et autres

Magnetic properties of a doped linear polyarylamine (PA2), whose chain includes alternating para-phenylene and meta-phenylene groups, and of two cyclic and linear model compounds (C2 and D2) were explored by pulsed-EPR nutation spectroscopy, SQUID magnetometry and DFT calculations. Stoichiometrically doped PA2 samples …

fr, pl (code pays fourni par la source)

Analysis of the Singlet–Triplet Splitting Computed by the Density Functional Theory–Broken-Symmetry Method: Is It an Exchange Coupling Constant?

Nicolas Onofrio, Jean-Marie Mouesca

We derive an analytical expression of the density functional theory (DFT)-broken-symmetry (BS) estimation J(BS) of the singlet-triplet gap at the "3 sites-4 electrons" level, that is, two S = (1)/(2) metallic sites + one diamagnetic bridge orbital. As originally designed by Noodleman …

fr (code pays fourni par la source)

Valence Bond/Broken Symmetry Analysis of the Exchange Coupling Constant in Copper(II) Dimers. Ferromagnetic Contribution Exalted through Combined Ligand Topology and (Singlet) Covalent-Ionic Mixing

Nicolas Onofrio, Jean-Marie Mouesca

In this paper we aim at presenting a full-VB (valence-bond) analysis of the DFT broken symmetry (BS) exchange coupling constant J(BS). We extend Kahn and Briat's "two sites-two electrons" VB original formalism (Kahn, O.; Briat, B. J. Chem. Soc. Farady Trans. II, …

fr (code pays fourni par la source)

Mössbauer identification of a protonated ferryl species in catalase from Proteus mirabilis: Density functional calculations on related models

O. Horner, Jean‐Louis Oddou, Jean-Marie Mouesca, Hélène Marie Jouve

fr (code pays fourni par la source)

Single-Crystal 57Fe Q-Band ENDOR Study of the 4 Iron–4 Sulfur Cluster in its Reduced [4Fe–4S]1+ State

Fabrice Moriaud, S. Gambarelli, B. Lamotte, Jean-Marie Mouesca

fr (code pays fourni par la source)

Valence electron delocalization in polynuclear iron-sulfur clusters

Louis Noodleman, David A. Case, Jean-Marie Mouesca, B. Lamotte

us, fr (code pays fourni par la source)