取代位置对香豆素衍生物二阶非线性光学性质影响的DFT研究

J4 ›› 2012, Vol. 29 ›› Issue (4): 485-490.

取代位置对香豆素衍生物二阶非线性光学性质影响的DFT研究

梁小蕊¹,王刚²,江炎兰¹,赵波³

1 海军航空工程学院，山东烟台 264001；
2 中国科学院烟台海岸带研究所，山东烟台 264003；
3南京师范大学化学与环境科学学院，江苏南京 210097

收稿日期:2011-06-10 修回日期:2011-12-31 出版日期:2012-07-28 发布日期:2012-07-01
通讯作者: 梁小蕊（1979-），女，山东烟台人，讲师，硕士，主要从事非线性光学材料的研究。 E-mail:xiaoruiliang12@yahoo.com.cn

Investigation on effects of substitution position of coumarin on the second-order nonlinear optical properties by DFT method

LIANG Xiao-rui¹, WANG Gang², JIANG Yan-lan ¹, ZHAO Bo³

1 Naval Aeronautical and Astronautical University, Yantai 264001, China；
2 Yantai Institute of Coastal Zone Research, Chinese Academy of Sciences, Yantai 264003, China；
3 College of Chemistry and Environmental Science，Nanjing Normal University, Nanjing 210097, China

Received:2011-06-10 Revised:2011-12-31 Published:2012-07-28 Online:2012-07-01

摘要/Abstract

摘要：

采用密度泛函理论（DFT）B3LYP/6-31G方法，对设计的6个不同位置取代氨基的香豆素衍生物的几何构型进行优化。在所得优化结构的基础上对这些分子的稳态二阶NLO系数β值进行计算分析，并采用含时密度泛函理论（TD-DFT）方法计算了其电子性质，研究了取代位置对香豆素类衍生物分子的二阶NLO性质的影响规律。结果表明：当氨基取代在4号位时香豆素分子中的羰基表现出供电性，对分子内电荷转移非常不利，不利于提高分子的β值；当氨基取代在在3、5、6、7、8位时分子中的羰基表现出吸电性，使分子形成D-π-A构型，并且氨基在3、7位的取代能够扩大体系的共轭范围，有效增加了香豆素分子的βtot值。

关键词: 非线性光学, 二阶非线性效应, 密度泛函, 香豆素, 取代位置

Abstract:

The Density Functional Theory (DFT) B3LYP method based on the 6-31G level was employed to optimize the geometric structures of six amino coumarin derivatives. On the basis of obtaining stable molecular configuration, combined with time-dependent density functional theory (TD-DFT), the static second-order Nonlinear Optic polarizabilities (β) and the molecular electric spectrum was calculated by the same method. The results indicated that when amino substitute at the fourth position of coumarin the carbonyl show electron donating property which is a disadvantage for intramolecular charge transfer; when amino substitute at the third、fifth、sixth、seventh and eighth position of coumarin the carbonyl show electron withdrawing property which make the molecule form D-π-A configuration. And the third and seventh position can expand the conjugate system of molecule which can increase the βtot value of coumarin effectively.

Key words: nonlinear optics, second-order nonlinear effect, density functional theory, coumarin, substitution position

中图分类号:

O621

梁小蕊王刚江炎兰赵波. 取代位置对香豆素衍生物二阶非线性光学性质影响的DFT研究[J]. J4, 2012, 29(4): 485-490.

LIANG Xiao-rui, WANG Gang, JIANG Yan-lan, ZHAO Bo. Investigation on effects of substitution position of coumarin on the second-order nonlinear optical properties by DFT method[J]. J4, 2012, 29(4): 485-490.

参考文献

[1] Brédas J L. Molecule Geometry and Nonlinear Optics[J]. Science, 1994, 263(2): 487-488.
[2] Zhao Bo, WuYun, Zhou Zhihua,et al. The important roles of the bromo group in improvingthe properties of organic nonlinear optical materials[J]. J Mater Chem, 2000,10(1):1513~1517.
[3] Jacquemin D, Quinet O, Champagne B, et al. NLO response of polymethineimine and polymethineimine/ polyacetylene conformers: Assessment of electron correlation effects, J. Chem. Phys 2004, 120: 9401
[4] Deng Yan, Wang Pei, Zhang Douguo, et al.Numerical study on effective nonlinear optical properties of metal particle composite films [J]. Chinese Journal of Quantum Electronics (量子电子学报), 2006, 23(5) : 687-691 (in Chinese)
[5] Liang Xiaorui, Jiang Yanlan, Wang Gang, et al. Research on the Second-Order Nonlinear Optical properties of Some Schiff Base Derivatives[J]. Journal of Naval Aeronautical and Astronautical University (海军航空工程学院学报), 2008, 23(4) : 465-469 (in Chinese)
[6] Jacquemin D, Quinet O, Champagne B, et al. NLO response of polymethineimine and polymethineimine/ polyacetylene conformers: Assessment of electron correlation effects, J. Chem. Phys 2004, 120: 9401
[7] Liang Xiaorui, Zhao Bo, Zhou Zhihua. Ab initio study on the second-order nonlinear optical properties of some coumarin derivative [J]. Acta Physica Sinica (物理学报), 2006, 55(2) : 723-728(in Chinese)
[8] Li Enling, Zhu Hong, Li Lisha, et al. Structures and Photoelectron Energy Spectroscopy about GanN3 (n=1~8) Clusters[J]. Acta Photonica Sinica (光子学报), 2010, 39, (3) : 470-476 (in Chinese)
[9] Li Enling, Ma Deming, Liu Mancang, et al. Research on Structure and Vibrational Frequency of GaN Neutral and Ion Clusters [J]. Acta Optica Sinica (光学学报), 2009, 29(12) : 3248-3254 (in Chinese)
[10] Zhong Shouxian, Li Guangshan, Du Gonghe, et al. DFT Study on the Molecular Spectra and Excited State of Pentathienoacen [J]. Chinese Journal of Luminescence (发光学报), 2008,29(5) : 821-826 (in Chinese)
[11] Tretiak S, Chemyak V, Mukamel S. Origin, scaling and maturation of second order polarizabilities in donor/acceptor polyenes. Chemical Physics Letters. 1998, 287: 75

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