Experimental determination of the electron configuration of the nickel ion in a complexed macrocycle by X-ray diffraction
Abstract
The results of a multipole analysis with high-resolution X-ray diffraction data for [Ni(H3L)][NO3][PF6][H3LN,N′,N″-tris(2-hydroxy-3-methylbutyl)-1,4,7-triazacyclononane], to determine the electron configuration in the C3 symmetry-adapted orbiatals of the Ni ion, are consistent with higher occupancy of the crystal-field stabilized e(t2g) orbitals relative to the destabilized e(eg) pair, suggesting a predominantly ionic metal–ligand interaction.