Comptes Rendus

Numéro spécial

Polyoxometalates, metal wires and other “polymetallic” complexes: structure, properties, theoretical modelling

Numéro thématique coordonné par : Marc Bénard

Sommaire

Editorial Board - French
p. CO2
Polyoxometalates, metal wires and other “polymetallic” complexes: Structure, properties, theoretical modelling. A tribute to Marie-Madeleine Rohmer
p. 103-106
Do Keggin anions repulse each other in solution? The effect of solvent, counterions and ion representation investigated by free energy (PMF) simulations
[Est-ce que deux anions de type Keggin se repoussent en solution ? Simulation des profils d’énergie libre d’association (« potentiels de force moyenne ») avec divers contre-ions]
p. 107-117
Counterion effects on the 183W NMR spectra of the lacunary Keggin polyoxotungstate [PW11O39]7–. Relativistic DFT calculations
p. 118-123
{Mo2O2S2}2+-directed synthesis of a polyoxotungstoarsenate(III). Structure and 183W NMR studies of the [(α–AsW9O33)3(WO(OH2))3(Mo2O2S2(H2O)4)]13− anion
p. 124-129
Trimeric, cyclic Ti10-containing 27-tungsto-3-germanate [(α-Ti3GeW9O37OH)3(TiO3(OH2)3)]17−
p. 130-134
Connecting ruthenium substituted Keggin-type tungstophosphates by oxotungstic bridges: Evidence for the steric effect of {RuL3}2+ (L3 = η6-arene, (DMSO)3) fragments
[Connection de dérivés ruthenium-tungstophosphates à structure de Keggin par des ponts oxo-tungstiques: mise en évidence de l’effet stérique des fragments {RuL3}2+ (L3 = η6-arene, (DMSO)3)]
p. 135-142
Theoretical study of the four isomers of [Siw11o39]8−: Structure, stability and physical properties
[Étude théorique des quatre isomères [SiW11O39]8− : structure, stabilité et propriétés physiques]
p. 143-151
Electronic structure of IPR and non-IPR endohedral metallofullerenes: Connecting orbital and topological rules
p. 152-158
Further studies of [Ni4(DAniDANy)4] (DAniDANy2− = N,N’-bis-p-anisyl-2,7-diamido-1,8-naphthyridine) and its one-electron oxidation product: Metal-metal sigma bonding in Ni49+ complex
p. 159-162
Simple versus composite nature of the magnetic coupling in copper and nickel-based metallic chains. Over- and underestimation of J
p. 163-169
Ferromagnetic coupling induced by spin-orbit coupling in dipyridylamide linear trinuclear Cu-Pd-Cu and Cu-Pt-Cu complexes
p. 170-175
Electron transport through molecular wires based on a face-shared bioctahedral motif
p. 176-183
Magnetic exchange coupling in imido bimetallic uranium(V) complexes. A relativistic DFT study
p. 184-191
Jahn-Teller distortion, ferromagnetic coupling, and electron delocalization in a high-spin Fe–Fe bonded dimer
[Distorsion Jahn-Teller, couplage ferromagnétique, et délocalisation d’électron dans un dimère haut-spin à liaison Fe–Fe]
p. 192-201
First principles investigation of the atomic structure and magnetic properties of copper hydroxide acetate
p. 202-208
Account/Revue
Unconstrained magnetism in nanostructures at zero temperature: An ultimate goal
p. 209-213
Models for the trinuclear copper(II) cluster in the particulate methane monooxygenase from methanotrophic bacteria: Synthesis, spectroscopic and theoretical characterization of trinuclear copper(II) complexes
p. 214-224
Large electron correlation effect leading to Be─Be bond
p. 225-228
Intramolecular d10–d10 interactions in neutral, dinuclear Au(I) complexes supported by amino-thiazoline- and -thiazole-based P,N-phosphine ligands
p. 229-236
Charge density studies on [(NO)Fe(S2C6H4)2][PPN] and [(NO)3Fe(S2C6H4)3] complexes
p. 237-249
Electronic fine structure calculation of [Gd(DOTA)(H2O)]– using LF-DFT: The zero field splitting
p. 250-254
Structures and spectral properties of heteroleptic copper (I) complexes: A theoretical study based on density functional theory
p. 255-266
Editorial Board - English
p. CO3