Relativistic DFT calculation of 99Ru NMR parameters:: Chemical shirts and spin-spin coupling constants

被引：40

作者：

Bagno, A

Bonchio, M

机构：

[1] Univ Padua, Dipartimento Sci Chim, I-35131 Padua, Italy

[2] CNR, Ist Tecnol Membrane, Sez Padua, I-35131 Padua, Italy

来源：

MAGNETIC RESONANCE IN CHEMISTRY | 2004年 / 42卷

关键词：

NMR; Ru-99; nuclear shielding; spin-spin coupling; relativistic DFT calculations;

D O I：

10.1002/mrc.1412

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The nuclear shielding of Ru-99 in a wide variety of complexes was investigated computationally by DFT methods, including relativistic effects (by means of the Pauli and ZORA approximations), up to spin-orbit coupling and Slater all-electron or frozen-core basis sets. Mononuclear complexes, a trinuclear cluster and a ruthenium-substituted polyoxometalate were included. Chemical shifts calculated in this way correlated very satisfactorily with experimental values, with fit lines having slopes close to unity. In the few cases where a comparison was possible, spin-spin coupling constants involving Ru-99 were also successfully calculated. Copyright (C) 2004 John Wiley Sons, Ltd.

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页码：S79 / S87

页数：9

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