|Support type:||Scholarships in Brazil - Doctorate|
|Effective date (Start):||June 01, 2018|
|Effective date (End):||July 31, 2021|
|Field of knowledge:||Physical Sciences and Mathematics - Chemistry - Physical-Chemistry|
|Principal researcher:||Lucas Colucci Ducati|
|Grantee:||Patrick Rodrigues Batista|
|Home Institution:||Instituto de Química (IQ). Universidade de São Paulo (USP). São Paulo , SP, Brazil|
Water Solvent effect on NMR spectroscopy parameters by ab initio molecular dynamics is proposed. Previous studies in the literature suggest the explicit solvation is necessary in order to describe the solute-solvent system, and to obtain a more realistic description of experimental conditions with high accuracy of theoretical NMR values. The solvent effect (water) coordination on the shielding tensor/chemical shift and on the indirect spin-spin (J) coupling constants of the Pt(III) dinuclear complexes, precursors of the Magnum salts, will be evaluated. These complexes exist in equilibrium regime in aqueous medium, requiring the use of explicit solvation and a description of the solute-solvent system dynamically. The theoretical values of the magnetic parameters with static geometries at the DFT level, including an implicit solvent effect and relativistic correction hamiltonian, overestimate the experimental values by 80% for the diaquo compounds, for example. Kohn-Sham (KS) Car-Parrinello (CPMD) molecular dynamics and hybrid KS calculations of magnetic properties, including explicit and implicit solvent effect, will be used in order to obtain high accurate values, allowing to probe the solvent effect on NMR properties.