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

Ari Yliniemelä; Tadafumi Uchimaru; Takuji Hirose; Bruce Baldwin; Kazutoshi Tanabe

doi:10.1016/S0166-1280(96)04641-6

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

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

VTT Technical Research Centre of Finland

National Institute for Materials Science (NIMS)

Research output: Contribution to journal › Article › Scientific › peer-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 language	English
Pages (from-to)	9-22
Journal	Journal of Molecular Structure
Volume	369
Issue number	1-3
DOIs	https://doi.org/10.1016/S0166-1280(96)04641-6
Publication status	Published - 1996
MoE publication type	A1 Journal article-refereed

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10.1016/S0166-1280(96)04641-6

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title = "A computational study on magnesium complexation with formate and hydrogen malonate anions",

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.",

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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

N2 - 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.

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.

U2 - 10.1016/S0166-1280(96)04641-6

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

M3 - Article

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VL - 369

SP - 9

EP - 22

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

IS - 1-3

ER -

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

Abstract

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