For the simulations of the solutes in DMSO, the MD simulations were performed with Desmond. 30,31 Both 1 and 2 were solvated in a cubic box of DMSO with a radius of 10 Å. The OPLS3e 32 force field was applied for all molecules. The systems were relaxed using Desmonds standard relaxation protocol before production runs within the constant-pressure, constant-temperature ensemble using a pressure of 1 atm and a temperature of 300 K and using SHAKE. Like the simulations in CHCl 3 , the production simulations were run for 10 ns during which snapshots were extracted every 0.5 ns to be used in the simulations of the spectra and only the solutes and the nearest 400 solvents were included in later simulations.