Indeed, to study the influence of explicit solvent molecules on the photoswitching, we defined focal points (FPs) representing key features of the HTI geometry and sampled their distance to nearby solvent atoms. For this, we computed the center-of-geometry of the phenyl ring (Ph) and suggested its geometric center between the C 7 / S atoms of HTI as FP-PhC 7 / FP-PhS sites to elucidate the coordination of nearby solvent molecules (fig. ). To discriminate these solvation effects, we suggest four prototype cases depending on the minimum solvent distances to FP-PhC ).