A theoretical study of malonate and formate calcium binding by ab initio techniques

Ab initio calculations at the STO—3G level have been performed on the binding of CA(II) ion to malonate and formate with and without d orbitals in the basis set for the CA(II) ion. The malonate and formate binding results with CA(II) are similar. The addition of d orbitals to CA(II) has little effect on the conformational minimum. The results are qualitatively similar to those from our previous calculations on the Mg²⁺—malonate interaction: a single carboxyl interaction with the metal ion appears to be preferred over a conformation in which two carboxyl groups bind to Ca(II). Moreover, the single carboxyl group interaction with CA(II) appears to be favored over the binding of CA(II) to a single oxygen of a carboxyl group.