dft-gga method of perdew-burke-ernzerhof (pbe) is used with aug-cc-pvtz, 6-311++g**, and def2-tzvp large basis sets to study the hydrogen bond interactions between oxygen lone pair as a donor electron with hydrogen atom connected to the aniline’s nitrogen as an electron acceptor (h2o···hnh-ph), and nitrogen lone pair with hydrogen of water molecule (ph-h2n···hoh), both in the gas phase. in some...

Electronic structure calculations are used to investigate the stability of fluorine-vacancy FnVm clusters in germanium Ge . Using mass action analysis, it is predicted that the FnVm clusters can remediate the concentration of free V considerably. Importantly, we find that F and P codoping leads to a reduction in the concentration of donor-vacancy DV pairs. These pairs are responsible for the at...

The interaction of Zn(II) with the non-steroidal anti-inflammatory drug tolfenamic acid leads to the formation of the structurally characterized trinuclear [Zn(3)(tolfenamato)(6)(CH(3)OH)(2)] complex. In the presence of the N,N'-donor heterocyclic ligands 1,10-phenanthroline and 2,2'-bipyridine at a range of ratios, the mononuclear Zn complexes of the general formulae [Zn(tolfenamato)(N,N'-dono...

In the title compound, [Cu(C4H2O4)(C11H9N3O)2(H2O)] n , Cu(II) ions on crystallographic twofold rotation axes are coordinated in a square pyramidal environment by two trans O atoms belonging to two monodentate fumarate anions, two trans isonicotinamide pyridyl N-donor atoms from monodentate, pendant 3-pyridyl-isonicotinamide (3-pina) ligands, and one apical aqua ligand, also sited on the crysta...

The structure of the title compound, [(NH4)0.8K0.2][Cr(C5H7NO4)2] (C5H7NO4 is methyl-iminodi-acetate; mida), has been determined from synchrotron data. The Cr(III) atom is located on a centre of symmetry and is coordinated by two N atoms and four O atoms of two facially arranged tridentate mida ligands, displaying a slightly distorted octa-hedral coordination environment. The Cr-N and mean Cr-O...

Electronic structure, thermodynamic stability and ligand properties in LRh(CO)2Cl complexes of a series of N-heterocyclic carbenes (NHCs) were studied at the DFT level. The systems under study are: imidazolin-2-ylidene (1), imidazolidin-2-ylidene (2), cyclic(alkyl)(amino)carbene (CAAC, 3), pyrazolin-3-ylidene (4), pyridin-2-ylidene (5), and pyridin-4-ylidene (6). The main structural feature inf...

The Zn(II) atom in the title compound, [ZnCl(2)(C(14)H(13)N(3))], is coordinated by a Cl(2)N(2) donor set defined by quinoline and pyrazole N atoms of the chelating ligand and two Cl atoms. Distortions from the ideal tetra-hedral geometry relate to the restricted bite angle of the chelating ligand [N-Zn-N = 78.54 (12)°]. In the crystal, mol-ecules are connected into a three-dimensional structur...

The monodeprotonated Schiff base ligand in the title com-pound, [Sn(C(4)H(9))(C(19)H(21)N(4)S)Cl(2)]·CHCl(3), N,N',S-chelates to the Sn atom, which is six-coordinated in an octa-hedral environment. The three coordinating atoms along with the butyl C atom comprise a square plane, above and below which are positioned the Cl atoms. The amino group is a hydrogen-bond donor to a Cl atom of an adjace...

The asymmetric unit of the polymeric title compound, [Ni(C8H4O4)(C10H14N4)(H2O)] n , contains one Ni(2+) cation, one coordinating water mol-ecule, one 3,3',5,5'-tetra-methyl-4,4'-bi-pyrazole ligand and half each of two benzene-1,4-di-carboxyl-ate anions, the other halves being generated by inversion symmetry. The Ni(2+) cation exhibits an octa-hedral N2O4 coordination sphere defined by the O at...