An ab initio mo study of calcium and magnesium complexes with malonate and formate

Abstract

Quantum mechanical SCF calculations were performed on magnesium and calcium complexes of malonate and malonate/formate coordination. The calcium malonate structure is in substantial agreement with recent X-ray results on α-ethylmalonate. The magnesium complexes are generally more tightly bound than calcium, although qualitatively, the calcium and magnesium structures are similar. Experimental binding results for divalent ions with malonates and EDTA are discussed in view of the current calculations.