Electronic structure aspects of the complete O2 transfer reaction between Ni(II) and Mn(II) complexes with cyclam ligands
作者： Jhon Zapata-Rivera , Rosa Caballol , Carmen J Calzado , None
DOI: 10.1039/C4CP05127K
关键词:
摘要: This work explores the electronic structure aspects involving complete intermolecular O2 transfer between Ni(II) and Mn(II) complexes, both containing N-tetramethylated cyclams (TMC). The energy of low-lying states reactants, intermediates products is established at CASSCF level also DDCI when possible. orthogonal valence bond analysis wave functions obtained from calculations indicates dominant superoxide nature all adducts participating in reaction, consequently that whole reaction can be described as O2− without any additional change fragments.
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