Theoreitcal Research Of Cobalt-histidine Complexes Oxygenation Performance

Oxygen carrier is a kind of transition metal complexes which can bind oxygenreversibly. In order to reveal the mechanism of carrying oxygen of oxygen carrier andits application value in various fields, model compounds of oxygen carrier werestudied. The current literature and related work mainly focuses on using experimentalmethod to study and report the performance and mechanism of carrying oxygen ofoxygen carrier. In this work, the structures and properties of the amino acid cobaltcomplexes were simulated and optimized through the theoretical calculation method,by using relevant calculation data to research and analyze the performance andmechanism of carrying oxygen, and provided the theory basis in order to furtherreveal the nature of the reversible oxygenation of the amino acid complexes. Thereare five parts in this work:(1) The general situation, research background, research significance andapplication prospects of oxygen carriers were expounded and the research progress inamino acid cobalt complexes were introduced detailed. The theoretical calculationand its application of cobalt complexes and the progress of the theoretical calculationwere expounded.(2) The structures of cobalt(II)-histidine complexes, its oxygenated configurationand dual core oxygenated configuration were built, and optimized by means of theGaussian03. The electronic configuration, the geometrical configuration and theenergy of every structure was analysised and discussed through the calculation resultsand then the oxygenation process and ageing mechanism of cobalt(II)-histidine wasexpounded.(3) The1:1type cobalt(II)-histidine complex was considered as the parent, H2O,imidazole and pyridine as the third ligand, the configurations of oxygenated andunoxygenated were built. The structures were optimized and the frequency calculation in the solvent environment (solvent is water) were employed by DFT method. Theelectronic configuration, the geometrical configuration and the energy of everystructure was discussed based on the calculation results. The influence of oxygenationperformance by different third ligand was analysised and discussed. According to theanalysis, Pyridine as the third ligand showed better performance of reversibleoxygenation.(4) The2:1type cobalt(II)-alanine complex was considered as the parent,imidazole, pyridine as the third ligand, the configurations of oxygenated andunoxygenated were built. With the similar method to the previous chapter, theinfluence of oxygenation performance by different third ligand was analysised anddiscussed. According to the analysis, Pyridine as the third ligand showed betterperformance of reversible oxygenation.(5) The full paper was summarizes，and the research direction of amino acidcobalt complexes was expected.