The cover artwork represents the molecular dynamics simulation of a trans-platinum(II) complex in water solution, based on their recent publication “Four-component relativistic 31P-NMR calculations for trans-platinum(II) complexes: importance of the solvent and dynamics in spectral simulations”. The work was a collaboration with the group of Marcel Swart, University of Girona, and the group of Adoración Quiroga, Autonomous University of Madrid, Spain.
Using a combined experimental-theoretical study, they have established a computational protocol for the accurate prediction of the 31P-NMR chemical shifts in a series of trans-platinum(II) complexes. The calculation of the 31P chemical shifts for these compounds is a challenging task, where relativistic effects and conformational dynamics play a major role. Interestingly, the identification of the species can be obtained in reasonable agreement with experimental values if ab-initio molecular dynamics simulations is performed to calculate 31P-NMR chemical shifts averaged over a sufficient number of snapshots from the trajectories.