We describe the development of a ligand knowledge base designed to capture the properties of C-donor ligands coordinating to transition metal centres, LKB-C. This knowledge base has been developed to describe both singlet (Arduengo and Fischer) and triplet (Schrock) carbenes, as well as related neutral monodentate C-donor ligands. The descriptors evaluated and used have been derived from a rang...

The asymmetric unit of the title compound, [Zn(5)(C(12)H(12)O(4))(4)(OH)(2)(C(10)H(8)N(2))](n), consists of three Zn(II) ions (one of which is located on a twofold rotation axis), two 5-tert-butyl-isophthalate ligands, one 4,4'-bipyridine ligand and one hydroxide group. The five Zn(II) ions form a penta-nuclear zinc cluster, which is further bridged by ten organic ligands, forming two-dimension...

We use quantum mechanics to elucidate the mechanism for the reaction of molecular oxygen with palladium-hydride complexes, (pyridine)(2)-Pd(II)(H)OAc, in toluene, focusing specifically on the direct insertion pathway of dioxygen into the Pd-H bond and pathways proceeding through a Pd(0) intermediate for both cis and trans starting configurations as well as with the assistance of an extra HOAc m...

The title Zn(II) complex, [Zn(C(7)H(4)BrO(2))(2)(C(6)H(6)N(2)O)(2)(H(2)O)(2)], is centrosymmetric with the Zn atom on an inversion center. The mol-ecule contains two 2-bromo-benzoate (BB) and two nicotinamide (NA) ligands and two coordinated water mol-ecules, all ligands being monodentate. The four O atoms in the equatorial plane around the Zn atom form a slightly distorted square-planar arrang...

In the title complex, [Zn(2)(C(8)H(4)O(4))(C(20)H(11)N(4)O(2))(2)]·4H(2)O, the Zn(II) atom is six-coordinated by two carboxyl-ate O atoms from one bidentate benzene-1,4-dicarboxyl-ate (1,4-BDC) ligand, two carboxyl-ate O atoms from two different monodentate 4-(1H-1,3,7,8-tetra-aza-cyclo-penta-[l]phenanthren-2-yl)benzoate (HNCP) ligands and two HNCP N atoms. The Zn(II) atoms are bridged by the c...

Two novel binuclear Mn(II) metal-organic coordination complexes [Mn2(TBZ)2(CDC)(C2O4)]n (1), {[Mn2(TBZ)2(BDC)(0.5)(BTC)(H2O)2]·ET}n (2), (where TBZ = thiabendazole, H2CDC = trans-1,4-cyclohexanedicarboxylic acid, H2C2O4 = oxalic acid, H3BTC = 1,3,5-benzenetricarboxylic acid, ET = ethanol, H2BDC = 1,4-benzenedicarboxylate) have been hydrothermally synthesized and characterized by elemental analy...

Several new C-H-activated ruthenium catalysts for Z-selective olefin metathesis have been synthesized. Both the carboxylate ligand and the aryl group of the N-heterocyclic carbene have been altered and the resulting catalysts evaluated using a range of metathesis reactions. Substitution of bidentate with monodentate X-type ligands led to a severe attenuation of metathesis activity and selectivi...

The title Ni(II) complex, [Ni(C(7)H(4)BrO(2))(2)(C(6)H(6)N(2)O)(2)(H(2)O)(2)], is centrosymmetric. It contains two 2-bromo-benzoate (BB) ligands, two nicotinamide (NA) ligands and two water mol-ecules, all of them being monodentate. The four O atoms in the equatorial plane around the Ni atom form a slightly distorted square-planar arrangement, while the slightly distorted octa-hedral coordinati...

The title Ni(II) complex, [Ni(C(8)H(8)NO(2))(2)(C(6)H(6)N(2)O)(2)(H(2)O)(2)], is centrosymmetric with the Ni atom on an inversion center. The mol-ecule contains two 4-methyl-amino-benzoate (MAB) and two nicotinamide (NA) ligands and two coordinated water mol-ecules, all ligands being monodentate. The four O atoms in the equatorial plane around the Ni atom form a slightly distorted square-planar...

The crystal structure of the title compound, [Cu(SO4)(C12H8N2)2]·C2H5OH, arises from the assembly of the neutral complex [Cu(SO4)(C12H8N2)2] and an ethanol solvent mol-ecule. The Cu(II) ion is five-coordinate, surrounded by two pairs of N atoms from two independent N,N'-chelating 1,10-phenanthroline ligands, and one O atom of monodentate sulfate ligand, in a distorted trigonal-bipyramidal fashi...