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

Ari Yliniemelä (Corresponding Author), Tadafumi Uchimaru, Takuji Hirose, Bruce Baldwin, Kazutoshi Tanabe

Research output: Contribution to journalArticleScientificpeer-review

6 Citations (Scopus)

Abstract

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.
Original languageEnglish
Pages (from-to)9-22
Number of pages14
JournalJournal of Molecular Structure
Volume369
Issue number1-3
DOIs
Publication statusPublished - 1996
MoE publication typeA1 Journal article-refereed

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formic acid
Complexation
Magnesium
Anions
Hydrogen
Crystal structure
Crystals
malonic acid

Cite this

Yliniemelä, Ari ; Uchimaru, Tadafumi ; Hirose, Takuji ; Baldwin, Bruce ; Tanabe, Kazutoshi. / A computational study on magnesium complexation with formate and hydrogen malonate anions. In: Journal of Molecular Structure. 1996 ; Vol. 369, No. 1-3. pp. 9-22.
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A computational study on magnesium complexation with formate and hydrogen malonate anions. / Yliniemelä, Ari (Corresponding Author); Uchimaru, Tadafumi; Hirose, Takuji; Baldwin, Bruce; Tanabe, Kazutoshi.

In: Journal of Molecular Structure, Vol. 369, No. 1-3, 1996, p. 9-22.

Research output: Contribution to journalArticleScientificpeer-review

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T1 - A computational study on magnesium complexation with formate and hydrogen malonate anions

AU - Yliniemelä, Ari

AU - Uchimaru, Tadafumi

AU - Hirose, Takuji

AU - Baldwin, Bruce

AU - Tanabe, Kazutoshi

PY - 1996

Y1 - 1996

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AB - 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.

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DO - 10.1016/S0166-1280(96)04641-6

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JF - Journal of Molecular Structure

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