Herein, a theoretical study on the stability of some vic-dioxime complexes of Ni(II), Pd(II) and Pt(II) in gas and aqueous phases is reported. The DFT/M06/SDD and DFT/M06/6-31G+(d,p) levels of theory were adopted for the metal ions and for every other element respectively. Structural analyses of investigated complexes have revealed square planar geometries stabilized by two O–H⋯Cl hydrogen bond...

let $x$ be a sufficiently nice scheme. we survey some recent progress on dualizing complexes. it turns out that a complex in $kinj x$ is dualizing if and only if tensor product with it induces an equivalence of categories from murfet's new category $kmpr x$ to the category $kinj x$. in these terms, it becomes interesting to wonder how to glue such equivalences.

A new ab initio approach to the calculation of X-ray spectra is demonstrated. It combines a high-level quantum chemical description of the chemical interactions and local atomic multiplet effects. We show here calculated L-edge X-ray absorption (XA) and resonant inelastic X-ray scattering spectra for aqueous Ni(2+) and XA spectra for a polypyridyl iron complex. Our quantum chemical calculations...

Multienzyme complexes and multifunctional proteins may confer a kinetic advantage by channelling reaction intermediates between consecutive enzymes and reducing the transient time for the establishment of steady states. A general means for quantitatively assessing the contribution of channelling to the reduction of pool size and transient time is presented. Restrictions to the kinetic advantage...

our main objective is a better understanding of spin spin interaction of dinuclear copper(ii) complexes through  system. the synthesis and characterization of two new dinuclear copper(ii) complexes, based on the use of large, pyrole-containing macrocycles, the so called “ expanded porphyrins” , [cu2(macrocycle)]4+ is described. a chloroform solution spectrum of two complexes taken at room tem...

3-(2-Furanyl)-2-propenoic acid has been used to prepare a new series of organotin complexes of general formula R3SnL (R=Me, Et, n-Bu, Ph and Cy) and R2SnL2 (R=Me and n-Bu). These complexes have been characterized by elemental analyses, IR, 1H-NMR, MASS and Mössbaure spectroscopy.

The mode of coordination of8 manganese(fI), cobaltm, nickel(H), copper(II), zinc(H), lead(II) and cadmium(I1) to sodium ascorbate (NaHAsc) was investigated using IR, UV-visible, AAS, elemental microanalyzer, conductivity, magnetic and 'M and I3C NMR spectroscopic studies, NaNAsc is bidentate and coordination was through the carbonyl group and the oxygen atom of carbon-2 enolic hydfoxyl grou...

The interaction between eriochrome black T and Li , Na , K ,Mg and Ca ions in acetone and dimethylsulphoxide solutions has been investigated spectrophotometrically. The formation constants of the resulting 1 : 1 complexes were determined and found to decrease in the order Mg >Ca >Li >K >Na in both solvents used. There is an inverse relationship between the stabilities of the complexes...

the complexation reactions between diacetyl monooxime (damo), imidazole (him), histamine (hist) and histidine (his) with co2+, ni2+ and cu2+ were studied potentiometrically in aqueous solution at 25 °c and m= 0.5 m kno3. the overall stability constants log b's of species were obtained by computer refinement of ph-volume data using best computer program. several models were tested and, based on ...

electrochemical behavior of the new mono and dinuclear co (iii)  complexes of  the types trans-[pyco((do)(doh)pn )(l)]pf6   and [{py co((do)(doh)pn)}2 (μ-dicyd)] (pf6)2   have been studied in acetonitrile solution.  all the  mono nuclear complexes  show two quasi- reversible reduction couples associate  to co(iii/ii)and  co(ii/i). each of these redox couples split to two  one electron  waves in...