Tetrathiafulvalene derivatives as cation sensor: density functional theory investigation of the hyper-Rayleigh scattering first hyperpolarizability

Abstract

The hyper-Rayleigh scattering (HRS) first hyperpolarizability of a series of extended (ex) tetrathiafulvalene (TTF) and TTF derivatives have been theoretically investigated using density functional theory (DFT) with the CAM-B3LYP functional to explore their use as potential cation sensor. Among these exTTF and TTF derivatives, a compound containing the redox-active TTF unit and chelating functional group pyridine is a an effective sensor for all five kinds of metal cation (Ni²⁺, Cu²⁺, Mg²⁺, Zn²⁺, and Cd²⁺) studied here according to our DFT calculations. Compared with the traditional linear optical detection technology, the nonlinear optical property (HRS first hyperpolarizability) has rarely been considered to detect metal cation. Towards such goals, this compound would be useful to guide the search for potential cation sensor in new directions.