A wide range of transition metal imido (TMI) complexes is studied using ab initio molecular orbital (MO) calculations. The main computational point of interest is the further testing of effective core potentials (ECPs) and valence basis sets to allow for the accurate calculation of properties for reasonably sized transition metal complexes. On the chemical side, several results from the study a...

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...

A new series of transition metal complexes of Co(II), Ni(II), Cu(II) and Zn(II), has beensynthesized from the Knoevenagel condensate Schiff base ligand(L) derived from β-ketoanilideand furfural with o-phenylenediamine and diethylmalonate. Structural features were determinedby spectral and analytical techniques. Square-planar geometry has been adopted by thecomplexes except cobalt complex which ...

calixarenes are a readily available and important class of macrocycles in supramolecularchemistry. calixarenes have generated considerable interest due to their basket shaped structureand as useful building blocks to synthesize selective receptors for the guest species, notably alkali,alkaline earth, lanthanide and transition metal cations. in this work studied on the complexingproperties of a ...

The determination of formation constants of binary inner transition metal complexes where M=Y(III) or La(III) or Ce(III) or Pr(III) or Nd(III) or Sm (III) or Gd (III) or Dy (III) or Th(IV) andL = Creatinine have been carried out using Irving–Rossotti titration technique in aqueous mediaat different temperatures and at ionic strength. To understand more about the nature ofequilibrium involving i...

Solid-state metal hydrides provide a safe and efficient way of storing hydrogen (Schlapbach 2002). They are commercialized for use in rechargeable batteries and developed for energy conversion devices such as fuel cells (see Hydrogen Metal Systems: Electrochemical Reactions). A great majority of metal hydrides derives from intermetallic compounds and alloys (see Hydrogen Metal Systems: Hydride ...