Electric dipole moment and static first hyperpolarizability values of 4-(2-Pyridylazo)resorcinol: High accuracy density functional theory computations

4-(2-Pyridylazo)resorcinol (1) has been designed. Due to the shape of the molecule, nonlinear optical (NLO) properties are expectable and can be more or less accurately predicted. To reveal the potential for second-order NLO phenomena, the electric dipole moment (μ) and dispersion-free first hyperpolarizabilities (β) have been evaluated by density functional theory (DFT) quantum chemical computations at B3LYP/ 6 - 311+G(d, p) level. According to the calculation results, the title compound exhibits non-zero static first hyperpolarizability values, and it might have relatively good second-order NLO behaviour.