C-13 NMR CHEMICAL-SHIFT TENSORS OF INTERSTITIAL CARBIDES IN TRANSITION-METAL CLUSTERS CALCULATED BY DENSITY-FUNCTIONAL THEORY

Authors
KAUPP M
Citation
M. Kaupp, C-13 NMR CHEMICAL-SHIFT TENSORS OF INTERSTITIAL CARBIDES IN TRANSITION-METAL CLUSTERS CALCULATED BY DENSITY-FUNCTIONAL THEORY, Chemical communications, (10), 1996, pp. 1141-1142
Citations number
24
Categorie Soggetti
Chemistry
Journal title
Chemical communications → ACNP
ISSN journal
13597345
Issue
10
Year of publication
1996
Pages
1141 - 1142
Database
ISI
SICI code
1359-7345(1996):10<1141:CNCTOI>2.0.ZU;2-J
Abstract
Results of density-functional calculations of C-13 chemical-shift tens ors for interstitial carbides in transition-metal carbonyl clusters ar e in excellent agreement with available experimental data and provide valuable additional information on the orientation of the shift tensor s and on the relation between shift tensors and electronic structure.