One- and two-photon absorption properties of a series of derived pyrazolines

Abstract The one-photon absorption and two-photon absorption (TPA) properties of a series of pyrazoline derivatives have been theoretically investigated by means of density functional theory and ZINDO-SOS method. On the basis of optimized geometry and UV–vis spectrum, the position and strength of the TPA for molecules are reported. The theoretical findings are consistent with the experimental observations. It is found that a most crucial role in increasing TPA cross-section is played by the conjugated length and the introduction of donors. The calculated maximum TPA cross-section values are in the range of 360–1760 × 10−50 cm4 s/photon. The TPA response will be as another possible application for derived pyrazoline.