Molecular mechanics investigation of gadolinium(III) complexes

被引：42

作者：

Reichert, DE ^{[1
]}

Hancock, RD ^{[1
]}

Welch, MJ ^{[1
]}

机构：

[1] WASHINGTON UNIV, SCH MED, MALLINCKRODT INST PATHOL, ST LOUIS, MO 63110 USA

来源：

INORGANIC CHEMISTRY | 1996年 / 35卷 / 24期

关键词：

D O I：

10.1021/ic960495m

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

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 Delta E(coord) 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.

引用

页码：7013 / 7020

页数：8

共 51 条

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