Linear and nonlinear optical properties of azobenzene derivatives

The results of computations of spectroscopic parameters of lowest–lying electronic excited states of azobenezene derivatives are presented. The analysis of experimentally recorded spectra was supported by quantum chemical calculations using density functional theory. The theoretically determined resonant (two-photon absorption probabilities) and non-resonant (first-order hyperpolarisability) nonlinear optical properties are also discussed, with an eye towards the performance of recently proposed long-range corrected (LRC) schemes (LC–BLYP and CAM–B3LYP functionals).