Advancing ¹⁹F NMR Prediction of Metal-Fluoride Complexes in Solution: Insights from Ab Initio Molecular Dynamics.

ABSTRACT: ¹⁹F NMR parameters are versatile probes for studying metal-fluoride complexes. Quantum chemical calculations of ¹⁹F NMR chemical shifts enhance the accuracy and validity of the resonance signal assignments in complex spectra. However, the treatment of solvation effects in these calculations remains challenging. In this study, we establish a successful computational protocol using ab initio molecular dynamics simulations for the accurate prediction of ¹⁹F NMR chemical shifts in square-planar nickel-fluoride complexes. In particular, we have studied in detail the trans-[NiF(2,3,4,5-C₆F₄I)(PEt₃)₂] complex in a benzene solution. Our computations revealed that accounting for the dynamic conformational flexibilit

SUBMITTER: Gahlawat S 

PROVIDER: S-EPMC11647890 | biostudies-literature | 2024 Dec

REPOSITORIES: biostudies-literature