|
|
|
|
|
|
| Study of Density Functional Theory on Surface Enhanced Raman Spectroscopy of Fipronil |
| YI Zhen-fei1, LIU Chun-yu1, 2*, XIN Min-si1, KUANG Shang-qi1, ZHOU Cheng-cheng1, YAO Zhi-hai1, 2, CAI Hong-xing1 |
1. Key Lab of Jilin Province for Spectral Detection Science and Technology, College of Science, Changchun University of Science and Technology, Changchun 130022, China
2. Jilin Qiushi Spectral Data Technology Co., Ltd., Changchun 130000, China |
|
|
|
|
Abstract At the beginning of August 2017, Netherlands reported that a wide range of eggs were contaminated with the insecticide fipronil. In this study, the Raman spectroscopy was used to solve the problem of fipronil detection. The stable configuration and all vibration modes of the molecule were obtained after the geometrical structure optimization and frequency calculation, and the theoretical Raman Scattering spectroscopy of the stable configuration of fipronil was also calculated. Normal Raman spectroscopy and surface enhanced Raman spectroscopy of fipronil were collected by HORIBA’s T64000 grating confocal micro-Raman spectroscopy and Ag/Cu nano-substrate. The strong peaks appeared at 211, 308, 350, 867, 1 323, 1 432 cm-1, and the sub-strong peak appeared at 254, 407, 443, 463, 511, 607, 646, 712, 800, 1 065, 1 639 cm-1. The results show that the theoretically calculated vibration frequency agrees well with the experimental measurements at all strong peaks and most sub-strong peaks. The vibration modes corresponding to the frequencies of the fipronil molecule in the range of 200～2 000 cm-1 were assigned. The six strong peaks arranged from small to large were judged to be 21H-22H torsional vibration, 10F-11F deformation vibration, 21H-22H out-of-plane torsional vibration, 15N-22H twisting vibration, 6C stretching vibration and 21H in-plane torsional vibration, benzene ring breathing vibration and stretching vibration of 9C, 7H-8H in-plane torsional vibration. It was found that the surface-enhanced Raman spectrum has a slight frequency shift with respect to the Raman spectrum. The peaks at 211, 867, 1400, and 1 432 cm-1 in the surface-enhanced Raman spectroscopy were selectively enhanced. According to the selection rule of surface-enhanced Raman spectroscopy, it is interpreted as the atom corresponding to the relevant vibration peak and the surface of the silver substrate may be in a nearly vertical state and may be stick to the silver surface. In the next step, fipronil will be planned to be mixed into eggs, and the identification of fipronil in different concentrations in eggs will be carried out. The results of the study can provide a theoretical basis for the Raman spectroscopy of fipronil, which will promote the rapid detection and on-line detection of fipronil residues in food and agricultural products. Raman spectroscopy will be used as a supplement to conventional chemical detection methods.
|
|
Received: 2018-11-12
Accepted: 2019-04-09
|
|
|
|
Corresponding Authors:
LIU Chun-yu
E-mail: lcycome@sina.com
|
|
[1] Zhang B, Zhang L, He L J, et al. Journal of Agricultural and Food Chemistry, 2014, 62: 44.
[2] GB 2763—2016 National Standard of the People’s Republic of China. National Food Safety Standard—Maximum Residue Limits for Pesticides in Food, 2016.
[3] Fu J W, Huang Z J, Chen M J, et al. Physical Testing and Chemical Analysis (Part B: Chemical Analysis), 2018, 54(9): 1015.
[4] Bai B Q, Li M P, Zhang S W. Food Science, 2014, 24: 254.
[5] Zheng W J, Jin-A. Park, A.M. Abd El-Aty, et al. Journal of Chromatography B, 2018, 1072: 60.
[6] Zhang M Y, Bian K, Zhou T, et al. Journal of Chromatography B, 2016, 1014: 31.
[7] Viet D Dang, Kevin J Kroll, Samuel D Supowit, et al. Chemosphere，2018, 197: 627.
[8] Huang R, Zhang S K, Ren M Z, et al. Environmental Chemistry, 2015, 34(3): 529.
[9] Gregory S Huff, Joseph K Gallaher, Justin M Hodgkiss，et al. Synthetic Metals, 2017, 231: 1.
[10] Marilena Ricci, Cristiana Lofrumento, Maurizio Becucci，et al. Spectrochimica Acta Part A: Molecular, 2018, 188: 141.
[11] Chen Y F, Shao C B, Zuo M H et al. The Journal of Light Scattering, 2017, 29(2).
[12] Jiang X H, Lai Y C, Yang M, et al. Analyst, 2012, 137: 3996.
[13] Wu G Z. Raman spectroscopy: The Information in The Peak Strength, 2013.
[14] Zhou Man, Zhang Zhiping, Shao Changbin, et al. Spectroscopy and Spectral Analysis, 2018, 38(S1): 155.
[15] Chen X G, Yang D K, Li S, et al. High Voltage Apparatus, 2017, 53(4): 116.
[16] Zou Qiao, Du Xianyuan, Zhang Chen, et al. Spectroscopy and Spectral Analysis, 2013, 33(1): 106. |
| [1] |
LI Jie, ZHOU Qu*, JIA Lu-fen, CUI Xiao-sen. Comparative Study on Detection Methods of Furfural in Transformer Oil Based on IR and Raman Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 125-133. |
| [2] |
BAI Xi-lin1, 2, PENG Yue1, 2, ZHANG Xue-dong1, 2, GE Jing1, 2*. Ultrafast Dynamics of CdSe/ZnS Quantum Dots and Quantum
Dot-Acceptor Molecular Complexes[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 56-61. |
| [3] |
WANG Fang-yuan1, 2, HAN Sen1, 2, YE Song1, 2, YIN Shan1, 2, LI Shu1, 2, WANG Xin-qiang1, 2*. A DFT Method to Study the Structure and Raman Spectra of Lignin
Monomer and Dimer[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 76-81. |
| [4] |
XING Hai-bo1, ZHENG Bo-wen1, LI Xin-yue1, HUANG Bo-tao2, XIANG Xiao2, HU Xiao-jun1*. Colorimetric and SERS Dual-Channel Sensing Detection of Pyrene in
Water[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 95-102. |
| [5] |
WANG Xin-qiang1, 3, CHU Pei-zhu1, 3, XIONG Wei2, 4, YE Song1, 3, GAN Yong-ying1, 3, ZHANG Wen-tao1, 3, LI Shu1, 3, WANG Fang-yuan1, 3*. Study on Monomer Simulation of Cellulose Raman Spectrum[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 164-168. |
| [6] |
WANG Lan-hua1, 2, CHEN Yi-lin1*, FU Xue-hai1, JIAN Kuo3, YANG Tian-yu1, 2, ZHANG Bo1, 4, HONG Yong1, WANG Wen-feng1. Comparative Study on Maceral Composition and Raman Spectroscopy of Jet From Fushun City, Liaoning Province and Jimsar County, Xinjiang Province[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 292-300. |
| [7] |
LU Wen-jing, FANG Ya-ping, LIN Tai-feng, WANG Hui-qin, ZHENG Da-wei, ZHANG Ping*. Rapid Identification of the Raman Phenotypes of Breast Cancer Cell
Derived Exosomes and the Relationship With Maternal Cells[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3840-3846. |
| [8] |
LI Qi-chen1, 2, LI Min-zan1, 2*, YANG Wei2, 3, SUN Hong2, 3, ZHANG Yao1, 3. Quantitative Analysis of Water-Soluble Phosphorous Based on Raman
Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3871-3876. |
| [9] |
LI Wei1, TAN Feng2*, ZHANG Wei1, GAO Lu-si3, LI Jin-shan4. Application of Improved Random Frog Algorithm in Fast Identification of Soybean Varieties[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3763-3769. |
| [10] |
WANG Zhi-qiang1, CHENG Yan-xin1, ZHANG Rui-ting1, MA Lin1, GAO Peng1, LIN Ke1, 2*. Rapid Detection and Analysis of Chinese Liquor Quality by Raman
Spectroscopy Combined With Fluorescence Background[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3770-3774. |
| [11] |
WAN Mei, ZHANG Jia-le, FANG Ji-yuan, LIU Jian-jun, HONG Zhi, DU Yong*. Terahertz Spectroscopy and DFT Calculations of Isonicotinamide-Glutaric Acid-Pyrazinamide Ternary Cocrystal[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3781-3787. |
| [12] |
LIU Hao-dong1, 2, JIANG Xi-quan1, 2, NIU Hao1, 2, LIU Yu-bo1, LI Hui2, LIU Yuan2, Wei Zhang2, LI Lu-yan1, CHEN Ting1，ZHAO Yan-jie1*，NI Jia-sheng2*. Quantitative Analysis of Ethanol Based on Laser Raman Spectroscopy Normalization Method[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3820-3825. |
| [13] |
GUO He-yuanxi1, LI Li-jun1*, FENG Jun1, 2*, LIN Xin1, LI Rui1. A SERS-Aptsensor for Detection of Chloramphenicol Based on DNA Hybridization Indicator and Silver Nanorod Array Chip[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(11): 3445-3451. |
| [14] |
ZHU Hua-dong1, 2, 3, ZHANG Si-qi1, 2, 3, TANG Chun-jie1, 2, 3. Research and Application of On-Line Analysis of CO2 and H2S in Natural Gas Feed Gas by Laser Raman Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(11): 3551-3558. |
| [15] |
LIU Jia-ru1, SHEN Gui-yun2, HE Jian-bin2, GUO Hong1*. Research on Materials and Technology of Pingyuan Princess Tomb of Liao Dynasty[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(11): 3469-3474. |
|
|
|
|
