A 4-amino-1,2,4-triazole (NH2-trz) based linear trinuclear Fe(ii) complex of [Fe3(NH2-trz)6(SCN)4(H2O)2](SCN)2·H2O (1) has been hydrothermally synthesized by the reaction of a NH2-trz ligand with FeSO4. A single crystal of complex 1 is able to extrude one lattice water and one coordinated water, leading to another single crystal of complex 1a with a formula [Fe3(NH2-trz)6(SCN)5(H2O)](SCN) by he...

Binary halide–water complexes X–(H2O) are examined by means of symmetry-adapted perturbation theory, using charge-constrained promolecular reference densities to extract a meaningful charge-transfer component from the induction energy. As is known, potential energy surface (for X = F, Cl, Br, or I) characterized symmetric left and right hydrogen bonds separated C2v-symmetric saddle point, with ...

One chiral heterotrimetallic compound, [Cu(H2O){(R,R)-valcy}Tb(CH3OH)2(H2O)(?-CN)Fe(CN)5]·[Cu(H2O){(R,R)-valcy}Tb(CH3OH)1.5(H2O)1.5(?-CN)Fe(CN)5]·7.85H2O·2CH3OH (1) (H2(R,R)-valcy = N,N?-bis(3-methoxysalicylidene)-1R,2R-1,2-diaminocyclohexane), has been prepared and structurally characterized by X-ray single-crystal diffraction. In 1, the asymmetric trinuclear {CuIITbIIIFeIII} units are assembl...

Four Ni–phen complexes were prepared and characterized by FTIR thermal analysis. The X-ray structure determination shows that the geometry around NiII ions in 1, [Ni(phen)2(H2O)(ONO2)](NO3); 2, [Ni(phen)2(H2O)Cl]Cl; 3, [Ni(phen)(CH3CN)(ONO2)(O2NO)] 4, [Ni(phen)3](NO3)2.H2O.C2H5OH is considerably distorted octahedral. coordination core geometries 3 4 are NiN4O2, NiN4OCl, NiN3O3 NiN6, respectivel...

Three novel stable Pt(III) complexes with distorted octahedral structure and (dz2)1 ground state have been obtained in the course of Pt(II)-hematoporphyrin IX ((7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-21H-23H-porphyn-2,18-dipropionic acid), Hp) interaction in alkaline aqueous medium and aerobic conditions. A redox interaction also takes place together with the complexation process leadin...

Résumé : Le développement de la technologie des piles à combustible, basée sur la réduction catalytique à 4 électrons de O2 en H2O nécessite de remplacer les catalyseurs à base de Pt actuellement utilisés par des catalyseurs à base de métaux abondants tels que le Mn ou le Fe. Les systèmes enzymatiques à base de tels métaux et capables de transformer O2 sont source d’inspiration. Le mécanisme et...

The geometrical and electronic structures of Ln[(H2O)9]3+ and [Ln(BTP)3]3+, where Ln = Ce-Lu, have been evaluated at the density functional level of theory using three related exchange-correlation (xc-)functionals. The BHLYP xc-functional was found to be most accurate, and this, along with the B3LYP functional, was used as the basis for topological studies of the electron density via the quantu...

Three manganese(II) N-oxide complexes have been synthesized from the reaction of manganese(II) chloride with either pyridine N-oxide (PNO), 2-methyl-pyridine N-oxide (2MePNO) or 3-methyl-pyridine N-oxide (3MePNO). The compounds were synthesized from methano-lic solutions of MnCl2·4H2O and the respective N-oxide, and subsequently characterized structurally by single-crystal X-ray diffraction. Th...

Four novel complexes [Co(H2O)4(sul)2] 1, [Co(2-ampy)2(sul)2] 2, [Co(H2O)2(1,10-phen) (sul)2] 3 and [Co(2,9-dimephen)(sul)2] 4 (sul = sulindac, 2-ampy = 2-amino pyridine, 1,10-phen = 1,10-phenanthroline and 2,9-dimeph = 2,9-dimethyl-1,10-phenanthroline) were prepared and characterized by IR, UV-Visible spectroscopy and magnetic properties. The crystal structures of complexes 1 and 4 were determi...

Nine new mononuclear and polynuclear Cu(II) complexes [Cu(H2L )Cl]Cl·3H2O (1), [Cu(H2L )Cl]Cl·H2O (2), [Cu(H2L )Cl]Cl·2.5H2O (3), [Cu3(μ -L)2(H2O)3](ClO4)2·H2O (4), [Cu4(μ-HL )4](ClO4)8·CH3OH·5H2O (5), [Cu2(HL )2](ClO4)2·2H2O (6a), [Cu2(μ-HL )2](ClO4)2·H2O (6b), [Cu2(μ-HL )(L)Cu(teta)](ClO4)3·2H2O (7) and [Cu2(H2L )2(ox)](ClO4)2·2H2O·2MeOH (8) containing [5-(2-pyridine-2-yl)-1,2,4-triazole-3-yl...