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99Ru Solid-State Nuclear Magnetic Resonance Spectroscopy of Organometallic Compounds: Linking Nuclear Magnetic
Sean T Holmes1,2, Yijue Xu2, Adam B Philips3
1Department of Chemistry & Biochemistry, Florida State University, Tallahassee, Florida 32306, United States.
Abstract:
This study introduces 99Ru solid-state NMR (SSNMR) spectroscopy, along with relativistic density functional theory (DFT) calculations of 99Ru chemical shift and electric field gradient (EFG) tensors and their analysis with localized molecular orbitals, as a versatile tool to elucidate relationships between SSNMR spectra and Ru-ligand bonding in organometallic compounds. 99Ru is a very challenging target for analysis by SSNMR. Robust experimental protocols were developed for the acquisition of ultrawideline 99Ru SSNMR spectra for stationary samples with unprecedented signal-to-noise ratios and uniformity. The 99Ru EFG and chemical shift tensors determined from these spectra are complemented by DFT-based analyses of the contributions of individual bond-, lone-pair-, and core-shell-orbitals to the NMR interaction tensors, which highlight their relationships with Ru-ligand bonding and electronic structure. These experimental and computational protocols are anticipated to prove fruitful for the characterization of a wide range of Ru-containing compounds, with applications to catalysis, advanced materials, and electronic devices.
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