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Reichert DE, Hancock RD, Welch MJ. Molecular Mechanics Investigation of Gadolinium(III) Complexes. Inorg Chem. 1996;35(24):7013-7020doi: 10.1021/ic960495m.
Reichert, D. E., Hancock, R. D., & Welch, M. J. (1996). Molecular Mechanics Investigation of Gadolinium(III) Complexes. Inorganic chemistry, 35(24), 7013-7020. https://doi.org/10.1021/ic960495m
Reichert, David E., et al. "Molecular Mechanics Investigation of Gadolinium(III) Complexes." Inorganic chemistry vol. 35,24 (1996): 7013-7020. doi: https://doi.org/10.1021/ic960495m
Reichert DE, Hancock RD, Welch MJ. Molecular Mechanics Investigation of Gadolinium(III) Complexes. Inorg Chem. 1996 Nov 20;35(24):7013-7020. doi: 10.1021/ic960495m. PMID: 11666881.
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Inorg Chem. 1996 Nov 20;35(24):7013-7020. doi: 10.1021/ic960495m.

Molecular Mechanics Investigation of Gadolinium(III) Complexes.

Inorganic chemistry

David E. Reichert, Robert D. Hancock, Michael J. Welch

Affiliations

  1. Mallinckrodt Institute of Radiology, Washington University School of Medicine, 510 S. Kingshighway, St. Louis, Missouri 63110.

PMID: 11666881 DOI: 10.1021/ic960495m

Abstract

Parameters for the commercially available modeling package SYBYL have been developed for Gd(3+) 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 DeltaE(coord) was found to successfully predict the thermodynamic stability constants for polyamino carboxylate ligands with Gd(3+). 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.

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