Keywords
crystal structure
indan-1,3-dione
NiII complex
quantum chemical calculations
template synthesis
β-triketones
Abstract
A NiII-directed template synthesis using 2-acetyl-1,3-indandione and ethylenediamine results in formation of octahedral NiII complex, whose crystal structure has been resolved using single crystal X-ray diffraction. The structure indicates that only exocyclic enolic oxygen atom of the triketone takes part in the condensation with ethylenediamine. Quantum chemical calculations reveal insights into the observed reactivity of an initial NiII complex of 2-acetyl-1,3-indandione with ethylenediamine and point out steric effects as the main restriction for a complete cyclization into a tetraaza macrocycle.
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