NLO properties and electride characteristics of superalkalis doped all-cis-1,2,3,4,5,6-hexafluorocyclohexane complexes

The designing and synthesis of efficient NLO materials is the demand of the century because of their importance in the development of photo-electronic devices. Herein, we studied the geometric, electronic, and nonlinear properties of superalkalis doped all-cis-1,2,3,4,5,6-hexafluorocyclohexane, Janus type complexes. These complexes have an unprecedented involvement of respective superalkalis as source of excess electrons, which resulted in the enhancement of nonlinear optical properties and electride characteristics. The interaction energies (−13.57 to −16.54 kcal mol⁻¹) indicated the physisorption of superalkalis on C₆H₆F₆. NBO charge analysis is used to predict the charge transfer during the complexation. The highest NLO response (1.68 ×10⁶ au) is observed for Na₂F@C₆F₆H₆ complex. The enhancement in second hyperpolarizability (γ_o) values is seen at various frequencies. Further, to obtain NLO response from an experimental point of view, hyper Rayleigh scattering (β_HRS) is also investigated. These complexes, in addition to being a new entry into excess electron compounds, will pave the way for the designing and synthesis of additional NLO materials. The remarkable static first hyperpolarizability (β_o) and second hyperpolarizability (γ_o) responses make them ideal for future NLO materials.