ADF Highlight:钨多金属氧酸盐的NMR的spin-spin耦合(Angew. Chem. Int. Ed.,2005)

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参考文献:

A. Bagno and M. Bonchio, Vicinal Tungsten.Tungsten Coupling Constants in Polyoxotungstates: DFT Calculations Challenge an Empirical Rule.Angewandte Chemie International Edition 44 (13), 2023 (2005).

多金属氧酸盐(Polyoxometalate,POM)是基于MO6八面体的团簇族,其中M是钨或钼,中心通常包括一个杂环原子。POM在材料化学、催化和药物学中有广泛应用。这些化合物的分子结构通过W-183细胞核的NMR谱探测得到,。但实际上本文也通过计算化学现在已经能够高精度地预测像gamma-[SiW10O36]8-这么大的分子。

spinspin

意大利Padova大学的Prof. Bagno评论:“Through the unique capability of ADF (and associated CPL module) to compute the electronic structure of molecules containing heavy atoms in a relativistic DFT framework we have been able to address a puzzling issue – why is one vicinal coupling constant in gamma-[SiW10O36]8- so small?”

关键词:NMR spectroscopy, spin-spin coupling, relativistic effects (with ZORA)

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