A COMPUTATIONAL STUDY ON MAGNESIUM COMPLEXATION WITH FORMATE AND HYDROGEN MALONATE ANIONS

Authors
YLINIEMELA A UCHIMARU T HIROSE T BALDWIN BW TANABE K
Citation
A. Yliniemela et al., A COMPUTATIONAL STUDY ON MAGNESIUM COMPLEXATION WITH FORMATE AND HYDROGEN MALONATE ANIONS, Journal of molecular structure. Theochem, 369, 1996, pp. 9-22
Citations number
60
Categorie Soggetti
Chemistry Physical
Journal title
Journal of molecular structure. Theochem → ACNP
ISSN journal
01661280
Volume
369
Year of publication
1996
Pages
9 - 22
Database
ISI
SICI code
0166-1280(1996)369:<9:ACSOMC>2.0.ZU;2-U
Abstract
The complexation of magnesium with hydrogen malonate and formate anion s 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 att ain reliable results. If crystal structures are used as experimental r eferences, at least part of the crystal interactions must be properly included in the calculations.