A theoretical study of malonate ion and its metal binding by ab initio and semiempirical techniques期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

A theoretical study of malonate ion and its metal binding by ab initio and semiempirical techniques

Authors:	K.E. Gottschalk R.G. Hiskey L.G. Pedersen K.A. Koehler

Affiliation:	1. Department of Chemistry, University of North Carolina, Chapel Hill, NC 27514 U.S.A.;2. Department of Pathology, University of North Carolina, Chapel Hill, NC 27514 U.S.A.

Abstract:	STO-3G and CNDO calculations have been performed on malonate ion and its Mg²⁺ complexes. The parallel carboxyl group arrangement is found to be the single minimum energy conformation with both techniques. In the metal binding studies, the binding of a Mg²⁺ to a single carboxyl is preferred over binding symmetrically to both carboxyls in their parallel conformation. These results are consistent with X-ray structure results on calcium malonate.

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