Non-additive electronic polarizabilities of ionic liquids: Charge delocalization effects

• Breakdown of the additive hypothesis for electronic polarizability due to charge delocalization. Electronic grows non-linearly with size conjugated region. A quadratic correction improves DFT volumes isolated ions regard experiments. An atlas was produced estimated refractive index 1216 ion combinations. Tuning delocalization in cations allows obtaining indices higher than 2.0. on molecular backbones ionic liquid-forming substantially impacts their polarizabilities. Density functional theory calculations polarizabilities and many anions are reported applied yield liquids. novel expression precise estimation liquids from simulation data is also introduced, adding corrections usual sum atomic volumes. Our significant findings include i) that assumption uniform, challenged when highly mobile electrons systems present, ii) large carbon chains can be used together design very high indices. relation volume a map made up studied