Relativistic DFT calculation of 99Ru NMR parameters:: Chemical shirts and spin-spin coupling constants
Relativistic DFT calculation of 99Ru NMR parameters:: Chemical shirts and spin-spin coupling constants
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DOI：
10.1002/mrc.1412
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发表时间：
2004-10-01
影响因子：
2
通讯作者：
Bonchio, M
中科院分区：
文献类型：
--
作者：
Bagno, A;Bonchio, M
用密度泛函方法计算了Ru-99在各种配合物中的核屏蔽作用，包括相对论效应（通过Pauli和ZORA近似），自旋轨道耦合和斯莱特全电子或冻结核基组。其中包括单核配合物、三核簇合物和取代的多氧杂环戊二烯酸盐。用这种方法计算的化学位移与实验值的相关性非常令人满意，拟合线的斜率接近于1。在少数情况下，比较是可能的，自旋自旋耦合常数涉及Ru-99也成功地计算。版权所有（C）2004约翰威利父子有限公司。
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.