Toward understanding macrocycle specificity of iron on the dioxygen-binding ability: a theoretical study.

@article{Sun2011TowardUM,
  title={Toward understanding macrocycle specificity of iron on the dioxygen-binding ability: a theoretical study.},
  author={Yong Sun and Kexian Chen and Lu Jia and Haoran Li},
  journal={Physical chemistry chemical physics : PCCP},
  year={2011},
  volume={13 30},
  pages={
          13800-8
        }
}
In an effort to examine the interaction between dioxygen and iron-macrocyclic complexes, and to understand how this interaction was affected by those different macrocyclic ligands, dioxygen binding with iron-porphyrin, iron-phthalocyanine, iron-dibenzotetraaza[14]annulene, and iron-salen complexes is investigated by means of quantum chemical calculations utilizing Density Functional Theory (DFT). Based on the analysis of factors influencing the corresponding dioxygen binding process, it showed… CONTINUE READING

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