A new Ni(ii) complex, was synthesized from the reaction of a non-innocent o-aminophenol ligand, and Ni(OAc)2.

The kinetics and mechanism of the gas-phase reaction between carbon monoxide and hydroxyl radical have been theoretically investigated on the lowest potential energy surface. The dynamics of the reaction of CO(1 Σ +) with OH(2 Π) is studied by stochastic one-dimensional chemical master equation (CEM) simulation method. The role of the energized intermediates on the kinetics of the reaction was investigated by determination the fraction of different intermediates and products at the early stages of the reaction. The temperature dependence of the rate constants of the each individual channels of the reaction over a wide range of temperature (200-2000 K) was studied. The calculated rate constants from the CEM simulation were compared with those obtained from the RRKM-SSA [Rice-Ramsperger-Kassel-Marcus (RRKM) theory and Steady State Approximation (SSA)] method based on strong collision assumption. At lower temperatures, the calculated RRKM-SSA rate constant was found to be twice of the calculated by CEM, although the results are in good agreement with experimental values.

The six-coordinated bis-o-iminosemiquinone complex, NiL2BIS, in which LBIS is the o-iminosemiquinone 1-electron oxidized form of the tridentate o-aminophenol benzoxazole-based ligand H2LBAP, was synthesized and characterized.

Biradical molybdenum(iv) complex, MoOLBISLSQ, has been prepared from the reaction of the o-iminosemibenzoquinone form of a tridentate non-innocent benzoxazole ligand, LBIS, and MoO2(acac)2 and used as catalyst in oxidation reaction..

A new polypyridyl Ru (II) complex, cis‐[Ru (Me4phen)2(CH3CN)2](NO3)2 (Me4phen = 3,4,7,8‐tetramethyl‐1,10‐phenanthroline) has been prepared and fully characterized by elemental analysis, X‐ray crystallography, cyclic voltammetry and spectroscopic techniques. The solid‐state structure of the complex indicated that the Ru (II) center is sitting in an N4N′2 coordination environment with a distorted octahedral geometry. Cyclic voltammetry technique was used to investigate the catalytic activity of the Ru (II) complex on the electrocatalytic reduction of CO2 to CO in acetonitrile. The effect of the different reaction parameters, including the scan rate, concentration of the electrocatalyst [complex Ru (II)] and reaction temperature, on the catalytic activity was also investigated. The results showed that the electrocatalytic activity of the complex increases with increasing electrocatalyst concentration and scan rate. Further, the CO2 reduction peak current decreases at lower temperatures owing to the inverse relationship between the temperature and activation energy. The theoretical calculations confirmed the proposed electrocatalytic mechanism comprising seven steps.