Charge delocalization and hyperpolarizability in ionic liquids

In this work the role that charge delocalization plays in non-linear optical response of ionic liquids is evaluated. The first hyperpolarizability for process second harmonic generation (SHG) and electro-optical Kerr-Effect (EOKE) a large number liquid forming ions were estimated by means density functional theory calculations. results point to both molecular geometry are key features govern their hyperpolarizabilities. Our findings show some most commonly used anions expected present strong responses while common cations much more limited performance. However, limitation can be overcome proper tailoring over regions. hypothesis additivity hyperpolarizabilities tested exploited obtain map third order susceptibilities 1496 ion combinations. This intended guide future works on ILs.