Nonlinear Optical Molecular Switches for Alkali Ion Identification

Abstract

This work demonstrates by means of DFT and ab initio calculations that recognition of alkali cations can be achieved by probing the variations of the second-order nonlinear optical properties along the commutation process in spiropyran/merocyanine systems. Due to the ability of the merocyanine isomer to complex metal cations, the switching between the two forms is accompanied by large contrasts in the quadratic hyperpolarizability that strongly depend on the size of the cation in presence. Exploiting the nonlinear optical responses of molecular switches should therefore provide powerful analytical tools for detecting and identifying metal cations in solution.

Keywords

• nonlinear optics
• molecular switches
• alkali ion sensing
• hyper-Rayleigh scattering
• quantum chemical calculations
• merocyanine/spiropyran