Synthesis, spectral, theoretical calculations and optical properties performance of substituted-azobenzene dyes

This paper explores the synthesis, the structure characterisation and optical properties of two new azobenzene dyes. The obtained dyes were characterized by UV, 1H and 13C NMR. Their third-order NLO properties were measured using the third harmonic generation technique on thin films at 1064 nm. The electric dipole moment (μ), the polarizability (α) and the first hyperpolarizability (β) were calculated using the density functional B3LYP method with the lanl2dz basis set. Also, the Mulliken atomic charges and the Molecular electrostatic potential were investigated.