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含氟炔基三苯液晶分子太赫兹吸收的计算模拟研究

Simulation on terahertz absorption of fluorinated phenylacetylene biphenyl liquid crystal molecules

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摘要

以密度泛函理论为基础, 利用Gaussian09程序包, 通过Opt+Freq优化类型, 以B3LYP/6-311g基组对10种不同数目及不同位置部分氟代的4-丁基-4’-[(4-丁基苯)乙炔]联苯液晶衍生物分子进行数值计算, 根据氟原子的置换位置和数目对这些分子在太赫兹波段的光吸收情况进行了对比分析。结果表明, 在太赫兹频段, 氟原子置换的位置和数目会显著影响分子内其它官能团的吸收位置和强度。其中苯环内的C-H吸收会因为苯环上氟原子置换数目增加而减少, 苯环上双氟原子的增加导致烷烃的吸收峰强度发生变化; 对于炔烃, 氟原子的置换会通过改变其偶极矩从而产生较强的吸收峰值。计算结果在分子官能团的吸收方面与文献报道的实验测量结果吻合得相当好。根据现有文献报道, 作者还对比分析了0.3~3 THz范围计算结果与相关文献的实验数据。总之, 计算模拟结果能够较好地反应分子材料对太赫兹波的吸收状况, 可为相关液晶分子的设计与合成提供参考。

Abstract

Based on the density functional theory, ten kinds of fluoro-substituted liquid crystal derivative molecules, 4-butyl-4’-[(4-butylphenyl)acetylene]biphenyl, are simulated using Gaussian09 package with Opt+Freq optimization type and B3LYP/6-311g basis set. Comparing the substituted position and number of fluorine atoms, the absorption in terahertz region is discussed. The results show that the position and number of fluorine atoms can significantly influence the absorption peak and intensity of the functional groups of the molecule in terahertz region. The absorption of C-H bond of benzene ring will decrease due to increasing numbers of fluorine substitution on the benzene. Two fluorine atoms on the benzene ring will lead to changes in the absorption peak. On the otherhand, the replacement of fluorine atoms of benzene ring can make the alkynes produce a strong absorption peak because of the changing of the molecular dipole moment. The simulation result agrees well with the literature data on the absorption of molecular functional groups. In addition, the calculation result and the experimental data obtained from literatures in 0.3-3 THz range are also analyzed. In conclusion, the simulation result can reflect well the absorption of liquid crystal molecule, which can provide reference for the design and synthesis of related materials.

Newport宣传-MKS新实验室计划
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中图分类号:O734+2

DOI:10.3788/yjyxs20183308.0645

所属栏目:材料与器件

基金项目:国家自然科学基金资助项目(No.61540016)

收稿日期:2018-04-20

修改稿日期:2018-05-11

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王雅昕:河南师范大学 物理与材料科学学院, 河南 新乡 453007
程雅青:河南信息工程学校 计算技术系, 河南 郑州 450000
王凯礼:河南师范大学 物理与材料科学学院, 河南 新乡 453007
陈洋玮:河南师范大学 物理与材料科学学院, 河南 新乡 453007
阎昊岚:河南师范大学 物理与材料科学学院, 河南 新乡 453007
袁秋林:河南师范大学 物理与材料科学学院, 河南 新乡 453007
马恒:河南师范大学 物理与材料科学学院, 河南 新乡 453007

联系人作者:马恒(hengma@henannu.edu.cn)

备注:王雅昕(1997-), 女, 河南洛阳人, 主要从事计算物理学研究。E-mail: leewangyx@163.com

【1】HARTMANN R R, KONO J, PORTNOI M E. Terahertz science and technology of carbon nanomaterials [J]. Nanotechnology, 2014, 25(32): 322001.

【2】陈泽章. 太赫兹波段液晶材料光学特性密度泛函理论研究[D]. 新乡: 河南师范大学,2016: 1-103.
CHEN Z Z. Density functional theory studies on the optical properties of liquid crystals in terahertz band [D]. Xinxiang: Henan Normal University, 2016: 1-103. (in Chinese)

【3】李弦. 基于THz的人体胃癌组织检测技术研究[D]. 杭州: 浙江大学,2016: 1-95.
LI X. Study on the key techniques of human gastric cancerous tissue detection based on terahertz spectroscopy [D]. Hangzhou: Zhejiang University, 2016: 1-95. (in Chinese)

【4】DHILLON S S, VITIELLO M S. LINFIELD E H, et al. The 2017 terahertz science and technology roadmap [J]. J. Phys. D: Appl. Phys., 2017, 50(4): 043001.

【5】ZHAO L, HAO Y H, PENG R Y. Advances in the biological effects of terahertz wave radiation [J]. Mil. Med. Res., 2014, 1: 26.

【6】MITTLEMAND M. Perspective: terahertz science and technology [J]. J. Appl. Phys., 2017, 122(23): 230901.

【7】LAGERWALL J P F, SCALIA G. A new era for liquid crystal research: applications of liquid crystals in soft matter nano-, bio- and microtechnology [J]. Curr. Appl. Phys., 2012, 12(6): 1387-1412.

【8】GHASEMI M, CHOUDHURY P K. Propagation through complex structured liquid crystal optical fibers [J]. J. Nanophotonics, 2014, 8(1): 083997.

【9】KUMAR R, RAINA K K. Electrically modulated fluorescence in optically active polymer stabilised cholesteric liquid crystal shutter [J]. Liq. Cryst., 2014, 41(2): 228-233.

【10】BISOYI H K, LI Q. Light-directing chiral liquid crystal nanostructures: from 1D to 3D [J]. Acc. Chem. Res., 2014, 47(10): 3184-3195.

【11】ALTMANN K, REUTER M, GARBAT K, et al. Polymer stabilized liquid crystal phase shifter for terahertz waves [J]. Opt. Express, 2013, 21(10): 12395-12400.

【12】SCHERGER B, REUTER M, SCHELLER M, et al. Discrete terahertz beam steering with an electrically controlled liquid crystal device [J]. J. Infrared Millim. Terahertz Waves, 2012, 33(11): 1117-1122.

【13】SAVO S, SHREKENHAMER D, PADILLAW J. Liquid crystal metamaterial absorber spatial light modulator for THz applications [J]. Adv. Opt. Mater., 2014, 2(3): 275-279.

【14】WANG L, GE S J, HU W, et al. Tunable reflective liquid crystal terahertz waveplates [J]. Opt. Mater. Express, 2017, 7(6): 2023-2029.

【15】MA H. Molecular physics of fluorinated liquid crystals [D]. Toyama University: National Diet Library, 2004: 1-96.

【16】CHODOROW U, PARKA J, KULA P, et al. Terahertz properties of fluorinated liquid crystals [J]. Liq. Cryst., 2013, 40(11): 1586-1590.

【17】CHODOROW U, CHOJNOWSKA O, PARKA J. Properties of two-component nematic liquid crystal mixtures in the range of 0.3-3.0 THz [J]. Liq. Cryst., 2015, 42(9): 1243-1249.

【18】MA H, SHI D H, HE J, et al. Simulation study on terahertz vibrational absorption in liquid crystal compounds [J]. Chin. Phys. B, 2009, 18(3): 1085-1088.

【19】DONG J Q, CHENG W Q, LI M G, et al. A simulation study on terahertz absorption of liquid crystal mixture E7 [J]. J. Phys. D: Appl. Phys., 2017, 50(37): 375602.

【20】DEPALMA J W, BZDEK B R, RIDGE D P, et al. Activation barriers in the growth of molecular clusters derived from sulfuric acid and Ammonia [J]. J. Phys. Chem. A, 2014, 118(49): 11547-11554.

【21】KREUTZER J, BLAHA P, SCHUBERT U. Assessment of different basis sets and DFT functionals for the calculation of structural parameters, vibrational modes and ligand binding energies of Zr4O2(carboxylate)12 clusters [J]. Comput. Theor. Chem., 2016, 1084: 162-168.

【22】PRIEST C, ZHOU J W, JIANG D E. Solvation of the vanadate ion in seawater conditions from molecular dynamics simulations [J]. Inor. Chim. Acta, 2017, 458: 39-44.

【23】陶少华, 刘国根.现代谱学[M].北京: 科学出版社, 2015: 99-121.
TAO S H, LIU G G. Modern Spectroscopy[M].Beijing: Science Press, 2015: 99-121.(in Chinese)

【24】SILVERSTEIN R M, WEBSTER F X, KIEMLE D J.有机化合物的波谱分析[M].药明康德新药开发有限公司分析部, 译.上海: 华东理工大学出版社, 2007: 71-105.
SILVERSTEIN R M, WEBSTER F X, KIEMLE D J. Spectrometric Identification of Organic Compounds [M]. Medicine Ming Kang New Drug Development Co., Ltd. Analysis Department, Trans. Shanghai: East China University of Science and Technology Press, 2007: 71-105. (in Chinese)

引用该论文

WANG Ya-xin,CHENG Ya-qing,WANG Kai-li,CHEN Yang-wei,YAN Hao-lan,YUAN Qiu-lin,MA Heng. Simulation on terahertz absorption of fluorinated phenylacetylene biphenyl liquid crystal molecules[J]. Chinese Journal of Liquid Crystals and Displays, 2018, 33(8): 645-652

王雅昕,程雅青,王凯礼,陈洋玮,阎昊岚,袁秋林,马恒. 含氟炔基三苯液晶分子太赫兹吸收的计算模拟研究[J]. 液晶与显示, 2018, 33(8): 645-652

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