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
收藏
页码：483 / 487
页数：5
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