百菌清晶体太赫兹光谱理论模拟分析

引用本文: 李兰玉, 王强, 马冶浩. 百菌清晶体太赫兹光谱理论模拟分析[J]. 分析化学, 2012, 40(12): 1913-1918. doi: 10.3724/SP.J.1096.2012.20495 shu

Citation: LI Lan-Yu, WANG Qiang, MA Ye-Hao. Terahertz Spectroscopic Theory Simulation Analysis of Chlorothalonil Crystal Structure[J]. Chinese Journal of Analytical Chemistry, 2012, 40(12): 1913-1918. doi: 10.3724/SP.J.1096.2012.20495 shu

百菌清晶体太赫兹光谱理论模拟分析

通讯作者: 王强

基金项目:
本文系国家公益性质检行业科研专项(No.200910181) (No.200910181)

国家自然科学基金(No.60902095)资助 (No.60902095)

摘要: 本研究从实验和理论分析两方面探讨了杀菌剂百菌清固体在0.4-3.0 THz的光谱特性。利用太赫兹时域光谱技术(THz-TDS)获得了在这一频谱范围内百菌清固体分子的折射率谱和吸收谱。为了更好地对实验吸收谱进行解析,克服单分子模拟缺陷,从晶体分子结构方面分析在0.4-3.0 THz波段百菌清分子结构变化和振动吸收谱,对百菌清THz实验吸收谱进行了指认,并分析了百菌清固体分子特征吸收峰产生机理。研究表明,晶体结构理论模拟弥补了单分子模拟的缺陷,完成了对11处所有实验特征吸收峰的验证。实验谱主要由分子之间Cl—C—C,N—C—C键相互作用和晶胞内分子的集体振动产生。

关键词:

English

Terahertz Spectroscopic Theory Simulation Analysis of Chlorothalonil Crystal Structure

1.
Deptartment of Quality & Safety Engineering, China Jiliang University, Hangzhou 310018, China

Corresponding author: 王强

Received Date: 09 May 2012
Fund Project:
本文系国家公益性质检行业科研专项(No.200910181)

国家自然科学基金(No.60902095)资助

Abstract: The terahertz (THz) spectra of chlorothalonil have been investigated from experimental spectrum and theoretical simulation in range of 0.4-3.0 THz. Based on terahertz time-domain spectroscopy (THz-TDS), the absorption and refraction spectra of chlorothalonil were obtained. To analyze the experimental spectrum, making up for the deficiency of isolated-molecule analysis, the structural changes and vibrational absorption spectrum of chlorothalonil were calculated in solid-state form, then analyze the source of absorption peaks. The results clearly demonstrate that the solid-state theory simulation is in good agreement with experiment where isolated-molecule simulation is not able to reproduce the spectral features, and the solid-state theory simulation complete the assignment of eleven absorption peaks. The observed spectral features of chlorothalonil molecule mainly originate from intra-molecular interactions of Cl—C—C, N—C—C and crystal packing vibrations in crystalline unit cell.

Key words:

1. [1]
  1 Hakey P M, Allis D G, Hudson M R, Korter T M. IEEE Sensors Journal, 2010, 10(3): 478-4841 Hakey P M, Allis D G, Hudson M R, Korter T M. IEEE Sensors Journal, 2010, 10(3): 478-484
2. [2]
  2 Wang Q, Wang H L. Chem. Phys. Lett., 2012, 534: 72-762 Wang Q, Wang H L. Chem. Phys. Lett., 2012, 534: 72-76
3. [3]
  3 Pellizzeri S, Korter T M, Zubieta J. Journal of Molecular Structure, 2011, 1003: 21-303 Pellizzeri S, Korter T M, Zubieta J. Journal of Molecular Structure, 2011, 1003: 21-30
4. [4]
  4 Motley T L, Damian G, Korter A T M. J. Chem. Phys. Lett., 2008, 478: 166-1714 Motley T L, Damian G, Korter A T M. J. Chem. Phys. Lett., 2008, 478: 166-171
5. [5]
  5 Oppenheim K C, Korter T M, Melinger J S, Grischkowsky D. J. Phys. Chem. A, 2010, 114: 12513-125215 Oppenheim K C, Korter T M, Melinger J S, Grischkowsky D. J. Phys. Chem. A, 2010, 114: 12513-12521
6. [6]
  6 CAO Bing-Hua, ZHANG Guang-Xin, ZHOU Ze-Kui. Chinese J. Anal. Chem., 2008, 36(5): 623-6266 CAO Bing-Hua, ZHANG Guang-Xin, ZHOU Ze-Kui. Chinese J. Anal. Chem., 2008, 36(5): 623-626
7. [7]
  曹丙花, 张光新, 周泽魁. 分析化学, 2008, 36(5): 623-626曹丙花, 张光新, 周泽魁. 分析化学, 2008, 36(5): 623-626
8. [8]
  7 YU Bin, HUANG Zhen, WANG Xiao-Yan, ZHAO Guo-Zhong. Spectroscopy and Spectral Analysis, 2009, 29(9): 2334-23377 YU Bin, HUANG Zhen, WANG Xiao-Yan, ZHAO Guo-Zhong. Spectroscopy and Spectral Analysis, 2009, 29(9): 2334-2337
9. [9]
  于斌, 黄振, 王晓燕, 赵国忠. 光谱学与光谱分析,2009, 29(9): 2334-2337于斌, 黄振, 王晓燕, 赵国忠. 光谱学与光谱分析,2009, 29(9): 2334-2337
10. [10]
  8 TANG Zhong-Feng, LIN Hai-Tao, CHEN Xiao-Wei, ZHANG Zeng-Fang. Spectroscopy and Spectral Analysis, 2009, 29(9): 2351-23568 TANG Zhong-Feng, LIN Hai-Tao, CHEN Xiao-Wei, ZHANG Zeng-Fang. Spectroscopy and Spectral Analysis, 2009, 29(9): 2351-2356
11. [11]
  唐忠锋, 林海涛, 陈晓伟, 张增芳. 光谱学与光谱分析, 2009, 29(9): 2351-2356唐忠锋, 林海涛, 陈晓伟, 张增芳. 光谱学与光谱分析, 2009, 29(9): 2351-2356
12. [12]
  9 Hakey P M, Allis D G, Ouellette W, Korter T M. J. Phys. Chem. A, 2009, 113: 5119-51279 Hakey P M, Allis D G, Ouellette W, Korter T M. J. Phys. Chem. A, 2009, 113: 5119-5127
13. [13]
  10 King M D, Hakey P M, Korter T M. J. Phys. Chem. A, 2010, 114: 2945-295310 King M D, Hakey P M, Korter T M. J. Phys. Chem. A, 2010, 114: 2945-2953
14. [14]
  11 King M D, Buchanan W D, Korter T M. J. Phys. Chem. A, 2010, 114: 9570-957811 King M D, Buchanan W D, Korter T M. J. Phys. Chem. A, 2010, 114: 9570-9578
15. [15]
  12 LIU Chang-Ling. The world Pestiside Book, Beijing: Chemical Industry Press, 2005: 292-29412 LIU Chang-Ling. The world Pestiside Book, Beijing: Chemical Industry Press, 2005: 292-294
16. [16]
  刘长令. 世界农药大全, 北京:化学工业出版, 2005: 292-294刘长令. 世界农药大全, 北京:化学工业出版, 2005: 292-294
17. [17]
  13 Delley B. J. Chem. Phys., 1900, 92: 50813 Delley B. J. Chem. Phys., 1900, 92: 508
18. [18]
  14 Delley B. J. Chem. Phys., 2000, 113: 775614 Delley B. J. Chem. Phys., 2000, 113: 7756
19. [19]
  15 CHEN Xi-Ai, HOU Di-Bo, HUANG Ping-Jie, KANG Xu-Sheng, ZHANG Guang-Xin, ZHOU Ze-Kui. Spectroscopy and Spectral Analysis, 2011, 31(12): 3206-320915 CHEN Xi-Ai, HOU Di-Bo, HUANG Ping-Jie, KANG Xu-Sheng, ZHANG Guang-Xin, ZHOU Ze-Kui. Spectroscopy and Spectral Analysis, 2011, 31(12): 3206-3209
20. [20]
  陈锡爱, 侯迪波, 黄平捷, 康旭升, 张光新, 周泽魁. 光谱学与光谱分析, 2011, 31(12): 3206-3209陈锡爱, 侯迪波, 黄平捷, 康旭升, 张光新, 周泽魁. 光谱学与光谱分析, 2011, 31(12): 3206-3209
21. [21]
  16 Dorney T D, Baraniuk R G, Mittleman D M. Journal of the Optical Society of American a-Optics Image Science and Vision, 2001, 18(7): 1562-157116 Dorney T D, Baraniuk R G, Mittleman D M. Journal of the Optical Society of American a-Optics Image Science and Vision, 2001, 18(7): 1562-1571
22. [22]
  17 Duvillaret L, Garet F, Coutaz J L. IEEE Journal of Selected Topics in Quantum Electronic, 1996, 2(3): 739-74617 Duvillaret L, Garet F, Coutaz J L. IEEE Journal of Selected Topics in Quantum Electronic, 1996, 2(3): 739-746
23. [23]
  18 Lionel D, Frederic G, Jean L C. Applied Optics, 1996, 38(2): 409-41518 Lionel D, Frederic G, Jean L C. Applied Optics, 1996, 38(2): 409-415
24. [24]
  19 Frisch M J, Trucks G W, Schlegel H B. Gaussian 03, Revision C.02, Gaussian, Inc.: Wallingford, CT, 200319 Frisch M J, Trucks G W, Schlegel H B. Gaussian 03, Revision C.02, Gaussian, Inc.: Wallingford, CT, 2003
25. [25]
  20 Tremayne M, Grice L, Pyatt J C, Seaton C C, Kariuki B M,Sui H H Y T, Price S L, Cherryman J C. J. Am. Chem. Soc., 2004, (126): 707120 Tremayne M, Grice L, Pyatt J C, Seaton C C, Kariuki B M,Sui H H Y T, Price S L, Cherryman J C. J. Am. Chem. Soc., 2004, (126): 7071
26. [26]
  21 Allis D G, Prokhorova D A, Korter T M. J. Phys. Chem. A, 2006, 110: 1951-195921 Allis D G, Prokhorova D A, Korter T M. J. Phys. Chem. A, 2006, 110: 1951-1959

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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

百菌清晶体太赫兹光谱理论模拟分析

通讯作者: 王强

English

Terahertz Spectroscopic Theory Simulation Analysis of Chlorothalonil Crystal Structure

Corresponding author: 王强

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通讯作者: 陈斌, bchen63@163.com

中国化学会秘书处

百菌清晶体太赫兹光谱理论模拟分析

通讯作者: 王强

English

Terahertz Spectroscopic Theory Simulation Analysis of Chlorothalonil Crystal Structure

Corresponding author: 王强

CCS Chemistry：嵌段共聚物自组装成 “三明治”二维有机材料，实现纳米级压力传感功能

CCS Chemistry：颜徐州、鲍哲南： 你的皮肤可能是一片SPMs

CCS Chemistry：工作高效不疲劳，只须让催化剂动起来

CCS Chemistry：静电组装导向聚合- 聚电解质纳米凝胶量化制备新策略

CCS Chemistry：金黄色葡萄球菌醛基脱氢酶是如何识别特异性底物的？

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通讯作者: 陈斌, bchen63@163.com

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