- Award ID(s):
- 2044620
- NSF-PAR ID:
- 10223224
- Date Published:
- Journal Name:
- The Astrophysical Journal Letters
- Volume:
- 910
- Issue:
- 1
- ISSN:
- 2041-8205
- Page Range / eLocation ID:
- L2
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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Abstract Multinuclear solid‐state NMR studies of Cp*2Sc−R (Cp*=pentamethylcyclopentadienyl; R=Me, Ph, Et) and DFT calculations show that the Sc−Et complex contains a β‐CH agostic interaction. The static central transition45Sc NMR spectra show that the quadrupolar coupling constants (
Cq ) follow the trend of Ph≈Me>Et, indicating that the Sc−R bond is different in Cp*2Sc−Et compared to the methyl and phenyl complexes. Analysis of the chemical shift tensor (CST) shows that the deshielding experienced by Cβ in Sc−CH2CH3is related to coupling between the filled σC‐Corbital and the vacantorbital. -
Abstract Multinuclear solid‐state NMR studies of Cp*2Sc−R (Cp*=pentamethylcyclopentadienyl; R=Me, Ph, Et) and DFT calculations show that the Sc−Et complex contains a β‐CH agostic interaction. The static central transition45Sc NMR spectra show that the quadrupolar coupling constants (
Cq ) follow the trend of Ph≈Me>Et, indicating that the Sc−R bond is different in Cp*2Sc−Et compared to the methyl and phenyl complexes. Analysis of the chemical shift tensor (CST) shows that the deshielding experienced by Cβ in Sc−CH2CH3is related to coupling between the filled σC‐Corbital and the vacantorbital.