Computational protocol using the new NMR-DKH basis set for predicting the ruthenium-99 NMR chemical shift in Ru(II) complexes

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Abstract

In this study, we developed an NMR-DKH basis set for the ruthenium atom and proposed and validated the model δ99Rucalc = -0.9978σ99Rucalc-813.7, based on the GIAO-OPBE/NMR-DKH/IEF-PCM(UFF)//B3LYP/LANL2TZ(f)/def2-SVP/IEF-PCM(UFF) protocol (Model 1), for the computational prediction of δ99Ru in Ru(II) complexes. Model 1 is physically and statistically consistent; furthermore, it can distinguish between different isomers and predicting chemical shifts resulting from ligand modifications in Ru(II) compounds. Thus, the proposed model serves as a powerful tool for studying δ99Ru in Ru(II) complexes.

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Institutions
  • 1 Federal University of Rio de Janeiro
  • 2 Universidade Federal do Rio de Janeiro
Track
  • TL05 - Theoretical and Computational Inorganic Chemistry
Keywords
NMR-DKH
DFT
Chemical shift