13C NMR chemical-shift tensors of interstitial carbides in transition-metal clusters calculated by density-functional theory
- 1 January 1996
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Chemical Communications
- No. 10,p. 1141-1142
- https://doi.org/10.1039/cc9960001141
Abstract
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.Keywords
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