An array of TCNQ (TCNQ = 7,7,8,8-tetracyano-p-quinodimethane) lanthanide complexes, namely, [Ln2(TCNQ)4(H2O)10(EtOH)2][2TCNQ] x xH2O [Ln = La (1, x = 5), Pr (2, x = 3)], [Ln2(TCNQ)4(H2O)10][2TCNQ] x yH2O [Ln = Gd (3, y = 6), Dy (4, y = 5)] and [Ln(TCNQ)2(H2O)6][TCNQ] x H2O x MeOH [Ln = Er (5), Lu (6)], have been synthesized by salt-elimination reactions. X-ray crystallographic analysis indicate...

Two water-soluble thiosemicarbazone-proline (H2L(1)) and thiosemicarbazone-homoproline hybrids (H2L(2)) were synthesised. By reaction of H2L(1) with NiCl2·6H2O, PdCl2 and CuCl2·2H2O in ethanol, the series of square-planar complexes [Ni(H2L(1))Cl]Cl·1.3H2O (1·1.3H2O), [Pd(H2L(1))Cl]Cl·H2O (2·H2O) and [Cu(H2L(1))Cl]Cl·0.7H2O (3·0.7H2O) was prepared, and starting from H2L(2) and CuCl2·2H2O in meth...

Chiral coordination polymers have attracted much attention due to their special properties and significant applications. In this work, we synthesized two non-centrosymmetric ligands, N,N-bis(4-(1H-imidazol-1-yl)phenyl)-4-(pyridin-4-yl)aniline (DIMPPA) and N-(4-(1H-imidazol-1-yl)phenyl)-4-(pyridin-4-yl)-N-(4-(pyridin-4-yl)phenyl)aniline (MIDPPA), via structural modification of two reported centr...

Substitution reactions of the complexes [Pd(bpma)(H2O)]2+ and [Pt(bpma)(H2O)]2+, where bpma = bis(2-pyridylmethyl)amine, with TU, DMTU and TMTU for both complexes and Cl-, Br-, I- and SCN- for the platinum complex, were studied in aqueous 0.10 M NaClO4 at pH 2.5 using a variable-temperature stopped-flow spectrophotometer. The pKa value for the coordinated water molecule in [Pd(bpma)(H2O)]2+ (6....

Structures and electronic states of the HOO radical interacting with water molecules, expressed by HOO(H2O)n (n = 1 and 2), have been investigated by means of a direct ab initio molecular dynamics (MD) method. From the static ab initio calculation of HOO-H2O complex, two types of HOO radical were found: i.e., the HOO radical acts as a hydrogen donor or acceptor in the complex (n = 1). The bindi...

In order to gain insight into the coordination site and oxidative activity of the CuM site of hydroxylases such as peptidylglycine α-hydroxylating monooxygenase (PHM), dopamine β-monooxygenase (DβM), and tyramine β-monooxygenase (TβM), we have synthesized, characterized and studied the oxidation chemistry of copper complexes chelated by tridentate N2Sthioether, N2Osulfoxide or N2Osulfone donor ...

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

The synthesis and structural characterization of five transition metal complexes with different dimensionality and incorporating residues of 3-amino-1H-1,2,4-triazole-5-carboxylic acid (H2atrc) is reported: [Zn(Hatrc)2(H2O)] (1), [Mn(Hatrc)2(H2O)2]·2H2O (2), [Fe2(Hatrc)4(OH)2]·6H2O (3), [Cd(Hatrc)2(H2O)]n (4), and [Mn(atrc)(H2O)]n·nH2O (5). These materials could be prepared from solution (1-3),...

The kinetics and mechanism of the reaction between iron() and sulfur() was studied at high iron() excess at 10.0 and 25.0 C in 1.0 M NaClO4 by the stopped-flow method. The number of absorbing species in this system was determined by matrix rank analysis of time-resolved spectra. The reaction exhibits composite kinetic features which could be explained by considering the reactions of Fe(...

A method for determination of ab initio group model potentials, with the intention of describing the effects of a whole molecule or a chemical group within a density functional theory framework, is reported. The one-electron part of the Kohn–Sham equations is modified by incorporation of a Coulomb operator, which accounts for the classical electron interaction arising from the group. Exchange a...