Experimental and theoretical investigation of optical nonlinearities in (nitrovinyl)-1H-pyrazole derivative

被引：17

作者：

Dwivedi, Y. ^{[1
]}

de Boni, L. ^{[1
]}

Goncalves, P. J. ^{[2
]}

Mairink, L. M. ^{[3
]}

Menegatti, R. ^{[3
]}

Fonseca, T. L. ^{[2
]}

Zilio, S. C. ^{[1
]}

机构：

[1] Univ Sao Paulo, Inst Fis Sao Carlos, BR-13560970 Sao Carlos, SP, Brazil

[2] Univ Fed Goias, Inst Fis, BR-74001970 Goiania, Go, Brazil

[3] Univ Fed Goias, Fac Farm, BR-74001970 Goiania, Go, Brazil

来源：

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY | 2013年 / 105卷

基金：

巴西圣保罗研究基金会;

关键词：

Two-photon absorption; Quantum chemical calculations; Z-scan technique; Hyper Rayleigh scattering; First hyperpolarizability; HYPER-RAYLEIGH SCATTERING; ABSORBING MATERIALS; DATA STORAGE; PYRAZOLE;

D O I：

10.1016/j.saa.2012.12.060

中图分类号：

O433 [光谱学];

学科分类号：

0703 ; 070302 ;

摘要：

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 Moller-Plesset perturbation theory (MP2) calculations to study the first hyperpolarizability (beta(HRS).). It was found that the MP2/6-311+G(d) model, taking into account solvent and dispersion effects, provides the beta(HRS) value of 40 x 10(-30) cm(5)/esu for the compound, in good agreement with the experimental result of 45 +/- 2 x 10(-3) cm(5)/esu. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：483 / 487

页数：5

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