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Persistent Identifier
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doi:10.18710/OEYQII |
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Publication Date
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2024-08-19 |
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Title
| Supporting Data for: Advancing 19F NMR Prediction of Metal-Fluoride Complexes in Solution: Insights from Ab Initio Molecular Dynamics |
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Author
| Gahlawat, Sahil (UiT The Arctic University of Norway) - ORCID: https://orcid.org/0000-0002-0126-8987
Hopmann, Kathrin H. (UiT The Arctic University of Norway) - ORCID: https://orcid.org/0000-0003-2798-716X
Castro, Abril C. (University of Oslo) - ORCID: https://orcid.org/0000-0003-0328-1381 |
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Point of Contact
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Use email button above to contact.
Gahlawat, Sahil (UiT The Arctic University of Norway)
Hopmann, Kathrin H. (UiT The Arctic University of Norway) |
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Description
| 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.
(2024-08-16)
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. (2024-08-16) |
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Subject
| Chemistry |
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Keyword
| density functional theory
ab initio molecular dynamics simulations
nuclear magnetic resonance
conformational sampling |
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Related Publication
| Related publication submitted for review |
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Language
| English |
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Producer
| UiT The Arctic University of Norway (UiT) https://en.uit.no/ |
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Contributor
| Researcher : Gahlawat, Sahil
Supervisor : Hopmann, Kathrin H.
Supervisor : Castro, Abril C. |
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Funding Information
| Marie Skłodowska-Curie Actions (European Union’s Horizon 2020 research and innovation program): Grant agreement No. 859910
The Research Council of Norway: Grants no. 300769 and 325231, and Centre of Excellence grant no. 262695
Sigma2: nn9330k and nn14654k
NordForsk: Grant no. 85378 |
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Distributor
| UiT The Arctic University of Norway (UiT) https://dataverse.no/dataverse/uit |
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Distribution Date
| 2024-08-16 |
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Depositor
| Gahlawat, Sahil |
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Deposit Date
| 2024-08-16 |
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Date of Collection
| Start Date: 2023-01-20 ; End Date: 2024-07-20 |
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Data Type
| Computational data |
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Software
| CP2K, Version: 5.1
ADF, Version: 2022.104
NCIPLOT, Version: 4.0
VMD, Version: 1.9.4a53
PACKMOL, Version: 20.3.3 |
