Results of density-functional calculations of 13C chemical-shift tensors for interstitial carbides in transition-metal carbonyl clusters are in excellent agreement with available experimental data and provide valuable additional information on the orientation of the shift tensors and on the relation between shift tensors and electronic structure.
M. Kaupp, Chem. Commun., 1996, 1141 DOI: 10.1039/CC9960001141
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