Nuclear Magnetic Resonance (NMR) spectroscopy is a valuable tool for the characterization of transition-metal compounds, which leads to practical applications in many areas of chemistry, biology, and material science. In this regard, the use of advanced computational models for the prediction of NMR parameters provides a useful, yet challenging, strategy to help in the interpretation of the spectra. Due to the extreme sensitivity of the NMR properties, several effects such as relativity, solvation, and dynamics can significantly alter the reliability of the computed values. Therefore, the use and validation of more realistic models to mimic the experimental conditions is urgently needed. SpecTraM will contribute to this challenge, with the ambitious goal to provide more sophisticated and reliable models to determine NMR properties of heavy transition-metal compounds. A novel combination of robust and non-conventional quantum-chemistry methodologies will be employed to explore individual effects that may have a crucial impact on the NMR properties. Therefore, SpecTraM is an original and innovative research path, that challenges the standard approaches used in the large majority of the investigations up to now. At the same time, the NMR chemical shifts are among the most versatile and powerful descriptors of the stability and reactivity of a compound, making their physical interpretation an invaluable tool for the development and the understanding of mechanisms and reactivity. SpecTraM will therefore unravel challenging problems for synthesis and catalysis in which a reliable approach with predictive power is required.
The accurate prediction of Nuclear Magnetic Resonance (NMR) properties in transition-metal complexes provides a useful, but challenging, strategy to help in the interpretation of the spectra. Magnetic shieldings have been said to be sensitive to everything and the enormous challenge when modelling NMR spectra of heavy-nuclei or paramagnetic molecules, arises from the extreme sensitivity to relativistic and environmental effects. The proposed project will contribute to this challenge, combining state-of-the-art relativistic approaches with robust quantum-chemistry methodologies to reproduce accurate chemical shifts for heavy transition-metal complexes. These models will then provide further insight into both direct and indirect effects that influence the chemical shifts, leading to a significant step towards the relationship between molecular structure and NMR parameters. The proposed project is an original and innovative research path, that confronts the conventional standard approaches used in the large majority of the investigations up to now.
The use of the computational strategy proposed in this project will help to unravel challenging problems for synthesis and catalysis in which a reliable approach with predictive power is required. Considering the wide use of NMR spectroscopy, this project will focus on demanding systems with specific bonding situations and chemical questions. The variety of selected complexes are new platinum (II) and (IV), paramagnetic ruthenium (III), and nickel halide systems, with significant potential applications, ranging from the optimization of hydrocarbons in petrochemical feedstock to the drug design in the pharmaceutical sector.