Density functional theory calculations were used to examine the role of the urease model complex [Ni2(bdptz)(micro-OH)(micro-H2O)(H2O)2](OTs)3(bdptz=1,4-bis(2,2'-dipyridylmethyl)-phthalazine; OTs=tosylate) in the degradation of urea. An elimination mechanism that converts urea to ammonium cyanate was investigated in detail. The lowest energy pathway involves urea coordination through the oxygen...

The title compound, [RhCl(C(8)H(12))(C(14)H(12)N(2)OS)], is a rhodium(I) derivative with a functionalized thio-urea ligand. Despite the presence of several heteroatoms, the thio-urea ligand coordinates only in a monodentate fashion via the S atom. The geometry of the coordination sphere is approximately square planar about the Rh(I) atom, with two bonds to the π-electrons of the 1,5-cyclo-octa-...

Two dinickel mimics, [LNi2(DMF)4](ClO4)3 () and [L'Ni2(CH3CN)4](ClO4)3 (), for the active site of urease supported by a disubstituted benzoate polydentate ligand were synthesized and fully characterized, subsequently addition of urea afforded two urea adducts, [LNi2(urea)4](ClO4)3 () and [L'Ni2(urea)4](ClO4)3 ().

The Ru(II) atom in the title compound, [RuCl(2)(C(12)H(18))(C(9)H(12)ClN(3)O)]·CHCl(3), exhibits a typical piano-stool coordination, defined by a hexa-methyl-benzene ligand, two chloride ligands and a pyridyl-urea ligand coordinated through the pyridine N atom. In the crystal, a dimeric structure is observed due to two strong N-H⋯Cl inter-actions between the NH groups of urea and the two chlori...

In numerous reports on selective solid-phase extraction (SPE) of uranium, the extraction of uranium is generally accepted as a direct coordination of the ligands on the solid matrix with the uranyl, in which the critical effect of the hydration shell on the uranyl is neglected. The related mechanism in the extraction process remains unclear. Herein, the detailed calculation of activation energy...

A facile synthesis of a new bisoxazoline ligand is described. This ligand contains a urea bridging unit and is capable of stabilizing bimetallic complexes. An X-ray crystal structure of a bis-copper complex is reported.

The kinetics of substitution of [Ti(ur)6]3+ by H2O and SCN¯ ion in ethanol solution have been measured spectrophotometrically by stopped-flow method. Water is a good nucleophile toward Ti(III) substrates. Even the solvent ethanol appears to be a poor ligand when compared to water. Substitution, in general follows two parallel pathways: "direct" (second order...

In the title complex, [AgBr(C3H6N2OS)(C18H15P)2], the Ag(I) ion is in a distorted tetra-hedral geometry coordinated by two P atoms from two triphenyl-phosphane ligands, one S atom of an acetyl-thio-urea ligand and one bromide ligand. There are intra-molecular N-H⋯Br and N-H⋯O hydrogen bonds present. In the crystal, pairs of N-H⋯S hydrogen bonds involving thio-urea groups form inversion dimers. ...

A pyrazolyl urea ligand adopts two possible conformations with the urea NH groups directed either outward or inward. Metal coordination enforces the outward conformation resulting in either anion complexation or self-association and hence extended supramolecular assemblies including a hexameric barrel that persists in solution.