The structure of cyclohexaglycine is an object of different studies from a half of century and is now quite well known. In our work we have searched the possible complexes of cyclohexaglycine with ions of metals. The studies were performed by ab initio method using the Gaussian 03W package. The DFT approach with the 6-31G(d) basis set was used.

We were interested in structure and energy of formation of these complexes. For our research we selected metals that are important from biological point of view, e.g. Na, K, Ca, Fe.

We found that in general there are two possible structures of complex of cyclohexaglycine with ion of metal: endo and exo form can exist. In endo form the ion of metal is situated exactly in the middle of complex and in the exo form the ion is placed on one side of cyclohexaglycine. In most cases the endo form is the preferred one, because of the lower energy of formation.

The complexes of cyclohexaglycine with metallic ions are expected to be stable, due to their negative energy of formation. This quantity has more negative value, when the size of ion or the charge it carries is bigger.

Bibliography:
[1] Karle I.L., Karle J., Acta Cryst. 16 (1963) 969
[2] Santos M.A., Brennan R.L., Drew M.G.B., J. Mol. Struct. (Theochem) 286 (1993) 109

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