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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >A computational and conceptual density functional theory study of the properties of Re and Tc tricarbonyl complexes
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A computational and conceptual density functional theory study of the properties of Re and Tc tricarbonyl complexes

机译：Re和Tc三羰基配合物性质的计算和概念密度泛函理论研究

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摘要

A computational and conceptual density functional study has been performed on metal tricarbonyl complexes (MTC) of both Re(I) and Tc(I). The fully optimized complexes of fac-[Tc(OH2)(CO3)](+) and mer-[Tc(OH2)(CO3)]+ show geometries that compare favorably with the X-ray data. These structures were used as a starting point to investigate the relative stability of MTC complexes with various ligands containing combinations of N, O, and S as chelating atoms and to evaluate the stabilizing/destabilizing influence of these ligands. Both for Tc and for Re complexes the nitrogen content turns out to be decisive in the stability of the metaltricarbonyl complexes, the finer details being determined by the hardness sequence N > O > S. As the core of the complexes, [( M(CO)(3)(+)], is hard, the main ordering parameter is changed as compared to our previous studies on Tc(V) [3+1] complexes where the number of sulfur atoms was decisive in accordance with the much softer character of the MOCl core. All results are successfully interpreted in terms of the hard and soft acids and bases principle ( HSAB) at the local level.
机译：对Re（I）和Tc（I）的金属三羰基配合物（MTC）进行了计算和概念上的密度泛函研究。完全优化的fac- [Tc（OH2）（CO3）]（+）和mer- [Tc（OH2）（CO3）] +的配合物显示出与X射线数据相比具有优势的几何形状。这些结构被用作研究具有各种包含N，O和S组合作为螯合原子的配体的MTC配合物的相对稳定性，并评估这些配体的稳定/去稳定作用的起点。无论是Tc还是Re配合物，氮含量都对金属三羰基配合物的稳定性起决定性作用，更详细的信息由硬度顺序N> O> S决定。作为配合物的核心，[（M（CO ）（3）（+）]很难，与我们以前对Tc（V）[3 + 1]配合物的研究相比，主要的有序参数发生了变化，其中硫原子的数目取决于更柔软的性质，因此具有决定性所有结果均已根据当地的硬，软酸和碱原理（HSAB）成功解释。

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