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Prediction of 89 Y NMR Chemical Shifts in Organometallic Complexes with Density Functional Theory

✍ Scribed by White, Rosemary E.; Hanusa, Timothy P.


Book ID
120977425
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
387 KB
Volume
25
Category
Article
ISSN
0276-7333

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A combination of ab initio effective-core potentials and sum-over-states density functional perturbation theory has been used to calculate 13C NMR chemical shifts in a series of transition-metal organometallic complexes, up to and including sixth-period species. Thus, for the first time both electro