Third-order nonlinear optical behavior of 5,11,17,23-tetracyano-25,26,27,28-tetrahydroxycalix[4]arene: Ab-initio quantum mechanical calculations

A potential nonlinear optical (NLO) compound has been designed. To provide an insight into the microscopic NLO properties of the title molecule, both dispersion-free (static) and also frequency-dependent (dynamic) linear polarizabilities (α) and third-order hyperpolarizabilities (γ) at λ = 825 – 1125 nm and 1050 – 1600 nm wavelength areas have been computed using time-dependent Hartree-Fock (TDHF) method. The ab-initio quantum mechanical results on (hyper)polarizabilities show that the examined compound might have microscopic third-order NLO phenomena with non-zero values.