The β‐Agostic Structure in (C5Me5)2Sc(CH2CH3): Solid‐State NMR Studies of (C5Me5)2Sc−R (R=Me,Ph, Et) |
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| Authors: | Damien B. Culver Winn Huynh Dr. Hosein Tafazolian Dr. Ta‐Chung Ong Prof. Dr. Matthew P. Conley |
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| Affiliation: | 1. Department of Chemistry, University of California, Riverside, CA, USA;2. Department of Chemistry, University of California, Los Angeles, CA, USA |
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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 transition 45Sc 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?CH2CH3 is related to coupling between the filled σC‐C orbital and the vacant  orbital. |
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| Keywords: | agostic interactions cyclopentadienyl ligands NMR spectroscopy sandwich complexes scandium |
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