Research Article
Metal Ion Selectivity of Kojate Complexes: A Theoretical Study
Table 1
Calculated spin multiplicities, preferred geometries, and complexation energies (kcal mol−1) for the kojate complexes.
| | Metal ion | Spin multiplicity | Geometry | Complexation energy |
| | Mn(II) | Sextet | Tetrahedral | −597.9 | | Co(II) | Doublet | trans square planar | −686.4 | | Ni(II) | Singlet | cis square planar | −698.1 | | Cu(II) | Doublet | cis square planar | −677.7 | | Zn(II) | Singlet | Tetrahedral | −638.9 | | Cd(II) | Singlet | Tetrahedral | −580.1 | | Hg(II) | Singlet | Tetrahedral | −609.8 |
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