Introduction: This Dataverse entry contains supporting data for our journal article “Advancing 19F NMR Prediction of Metal-Fluoride Complexes in Solution: Insights from Ab Initio Molecular Dynamics” submitted for review. The dataset contains additional computational work performed to support the research work, which was not included in the manuscript. The dataset consists of two files: 1) 'Additional_computational_results.pdf', and 2) 'XYZ_Coordinates_Static+Dynamic.xyz'. The first file contains additional computational data and analysis to support the research work. The second file contains the XYZ structures of the computated geometries studied in the work.

Abstract from article: 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 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 solution for the square-planar trans-[NiF(2,3,4,5-C6F4I)(PEt3)2] complex. Our computations revealed that accounting for the dynamic conformational flexibility of the complex, including intramolecular interactions, is crucial for obtaining reliable 19F NMR chemical shifts. Overall, our study advances the understanding of employing state-of-the-art quantum chemistry methods for the accurate model 19F NMR chemical shifts of metal-fluoride complexes in solution, emphasizing the importance of addressing solvation effects in such calculations.

CP2K, 5.1

ADF, 2022.104

NCIPLOT, 4.0

VMD, 1.9.4a53

PACKMOL, 20.3.3