⁹⁹Ru Solid-State Nuclear Magnetic Resonance Spectroscopy of Organometallic Compounds: Linking Nuclear Magnetic Resonance Parameters with Metal-Ligand Bonding.

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

SUBMITTER: Holmes ST 

PROVIDER: S-EPMC12536580 | biostudies-literature | 2025 Jun

REPOSITORIES: biostudies-literature