DFT studies on the structure and stability of tetraaza macrocyclic nickel(II) complexes containing dicarbinolamine ligand moiety

Density functional theory calculations at M052X/6-311++G** level were performed to understand the structure and stability of Ni(II) tetraaza macrocyclic dicarbinolamine complex 1 . The preferential stability of 1 over the hitherto unknown Ni(II) complex having fully conjugated macrocyclic ligand 2 ,...

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