Back-cover of Dalton Transactions
The research of the Hylleraas members Abril C. Castro, Michele Cascella, Michal Repisky and Trygve Helgaker, and former Hylleraas members Heike Fliegl and Stanislav Komorovsky, is featured on the back-cover of the 21 June edition of the Dalton Transaction Journal.
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.