Molecular Mechanics Investigation of Gadolinium(III) Complexes
- 1 January 1996
- journal article
- Published by American Chemical Society (ACS) in Inorganic Chemistry
- Vol. 35 (24) , 7013-7020
- https://doi.org/10.1021/ic960495m
Abstract
Parameters for the commercially available modeling package SYBYL have been developed for Gd3+ complexes allowing these to be studied with molecular mechanics. With these parameters and a technique termed the “coordination scan”, the coordination numbers of Gd(III) based complexes can be predicted, and thus the hydration number q determined. Knowledge of q has allowed the prediction of molar relaxivities based on correlations to literature values. In addition, the calculated value ΔEcoord was found to successfully predict the thermodynamic stability constants for polyamino carboxylate ligands with Gd3+. Gadolinium complexes are commonly utilized as MRI contrast agents, and thus the techniques utilized in this work should aid in the development of new contrast agents.Keywords
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