Experimental and theoretical investigation of optical nonlinearities in (nitrovinyl)-1H-pyrazole derivative.
This 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 (β(HRS)). It was found that the MP2/6-311+G(d) model, taking into account solvent and dispersion effects, provides the β(HRS) value of 40×10(-30) cm(5)/esu for the compound, in good agreement with the experimental result of 45±2×10(-30) cm(5)/esu.
Instituto de Física de São Carlos, Universidade de São Paulo, Caixa Postal 369, 13560-970 São Carlos, SP, Brazil.
Y
Y
Dwivedi
L
L
de Boni
P J
PJ
Gonçalves
L M
LM
Mairink
R
R
Menegatti
T L
TL
Fonseca
S C
SC
Zilio
D008027:Light; D017711:Nonlinear Dynamics; D055620:Optical Phenomena; D017785:Photons; D011720:Pyrazoles / Q000138:chemical synthesis / Q000737:chemistry*; D011789:Quantum Theory; D012542:Scattering, Radiation
D011720:Pyrazoles