عنوان
Synthesis, characterization, structure determination and theoretical studies of some new dimethylglyoxime cobalt(ΙΙΙ) complexes
نویسنده (گان)
Batmanghelich,Shiva;Kia,Reza
چکیده مقاله
Cobaloximes are octahedral Co(III) complexes with a chemical composition of Co(dmgH)2LX in which the equatorial dmgH ligands are monoanions of dimethylglyoxime (dmgH2), the axial base (L) is a nitrogen-coordinated molecule such as pyridine and X is an organoligand [1]. Over the past four decades cobaloximes have been extensively studied as structural and functional models for the coenzyme vitamin B12. In the recent years the interest in these complexes has been increased due to their ability to catalyze the hydrogen evolution from acidic non-aqueous solutions at moderate potentials [2]. In this work, several [Co(DMG)2(L)Cl] complexes were prepared and characterized by different spectroscopic methods such as FT-IR, UV-Vis and 1H-NMR and their solid state structures were determined by single crystal X-Ray diffraction. Theoretical calculations using Gaussian09 were used to optimize the structures and calculate the molecular orbitals in gas phase and solution. The charge decomposition analysis (CDA) using molecular orbitals were used to calculate electron-donation and accepting properties of the nitrogen-coordinated molecule in the complexes and predict the ability of the complexes for H2 evolution. The theoretical calculations were compared to the previously reported experimental work and proved with very good agreement.

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