A computational study on magnesium complexation with formate and hydrogen malonate anions

The complexation of magnesium with hydrogen malonate and formate anions was studied with ab initio calculations. At least HF/6-31G ∗ level of accuracy is necessary for a qualitatively correct description of the complexes. The coordination space of magnesium has to be filled to attain reliable result...

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Bibliographic Details
Published inJournal of molecular structure. Theochem Vol. 369; no. 1; pp. 9 - 22
Main Authors Yliniemelä, Ari, Uchimaru, Tadafumi, Hirose, Takuji, Baldwin, Bruce W., Tanabe, Kazutoshi
Format Journal Article
LanguageEnglish
Published Elsevier B.V 30.09.1996
Subjects
Ab initio
Complexation
Formic acid
Magnesium
Malonic acid
Complexation
Ab initio
Malonic acid
Magnesium
Formic acid
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Summary:The complexation of magnesium with hydrogen malonate and formate anions was studied with ab initio calculations. At least HF/6-31G ∗ level of accuracy is necessary for a qualitatively correct description of the complexes. The coordination space of magnesium has to be filled to attain reliable results. If crystal structures are used as experimental references, at least part of the crystal interactions must be properly included in the calculations.
ISSN:0166-1280
1872-7999
DOI:10.1016/S0166-1280(96)04641-6