2024-07-082024-07-082013DWIVEDI, Y. et al. Experimental and theoretical investigation of optical nonlinearities in (nitrovinyl)-1H-pyrazole derivative. Spectrochimica Acta Part A: molecular and biomolecular spectroscopy, Oxford, v. 105, p. 483-487, 2013. DOI: 10.1016/j.saa.2012.12.060. Disponível em: https://www.sciencedirect.com/science/article/pii/S1386142512012954. Acesso em: 4 jul. 2024.1386-1425e- 1873-3557https://www.sciencedirect.com/science/article/pii/S1386142512012954This work reports on the optical nonlinearities of a newly synthesized pyrazole derivative, namely (E)-1-(4-chlorophenyl)-4-(2-nitrovinyl)-1H-pyrazole. The Z-scan technique with femtosecond laser pulses was used to determine the two-photon absorption (2PA) cross-section spectrum, which presents a maximum of 67 GM at 690 nm. We have combined hyper-Rayleigh scattering (HRS) experiments and second-order Møller–Plesset perturbation theory (MP2) calculations to study the first hyperpolarizability (βHRS). It was found that the MP2/6-311+G(d) model, taking into account solvent and dispersion effects, provides the βHRS value of 40 × 10−30 cm5/esu for the compound, in good agreement with the experimental result of 45 ± 2 × 10−30 cm5/esu.engAcesso RestritoTwo-photon absorptionQuantum chemical calculationsZ-scan techniqueHyperRayleigh scatteringFirst hyperpolarizabilityArtigo10.1016/j.saa.2012.12.060