基于密度泛函理论的氯氰菊酯振动光谱研究

doi:10.3964/j.issn.1000-0593(2023)05-1381-06

Abstract
References
Related Citation (15)

Download: PDF (5012 KB)
Export: BibTeX | EndNote (RIS)

Abstract As a broad-spectrum insecticide, Cypermethrin is widely used in various agricultural products, such as fruits, vegetables and poultry and so on. Because of its large dosage and slow degradation rate, drug residues in fruits, vegetables, livestock and other agricultural products are harmful to human health. In order to avoid human intake, it is very important to detect cypermethrin residues in agricultural products. Among the current detection methods, the vibration spectrum technology has the advantages of being non-destructive and fast. Therefore, this paper uses the density functional theory method combined with the vibration spectrum technology to provide a theoretical basis for the vibration spectrum detection and identification of Cypermethrin, and provide a reference for the application field of pesticide residue detection. The specific research contents and results are as follows: the first step is to construct the molecular space configuration of Cypermethrin by using Gaussian view software. Based on the DFT/B3LYP method of density functional theory, the structure is roughly optimized with a 3-21G basis set and then reoptimized with 6-311++G basis set based on coarse structure to obtain the stable configuration and frontier orbital distribution of the molecule. Then, based on the optimized structure, the theoretical infrared and Raman spectra of Cypermethrin were calculated. The theoretical results show that Cypermethrin has obvious infrared activity in the range of 3 300~3 000 and 1 700~500 cm^-1. The former is mainly the vibration of functional groups, and the latter is the vibration of the fingerprint region. It can also be seen from the calculation results that the stretching vibration and scissor vibration of methylene hydrocarbon on cyclopropyl at 3 044 and 1 459 cm^-1, the wagging vibration of methyne on cyclopropyl at 1 196 cm^-1and the rocking vibration of hydrocarbon in benzene ring at 1 153 cm^-1in Raman spectrum have no activity in the infrared spectrum. The cyano group without infrared activity shows a strong band in the Raman spectrum. The benzene ring skeleton vibration is weakly absorbed in the infrared spectrum but shows a strong band in the Raman spectrum. These reflect the complementary advantages of infrared spectroscopy and Raman spectroscopy. The combination of the two spectra is more conducive to the identification and detection of compound structure. In the second step, the natural Raman spectrum of Cypermethrin powder was measured by experimental method. The theoretical calculation error was corrected by the frequency correction factor of 0.973. The experimental results were compared with the theoretical calculation results. The difference in the peak frequency wavenumber was mostly in the range of 4~10 cm^-1, and the theoretical data were consistent with the experimental results. This study provides a theoretical basis for the vibration spectrum detection and structure identification of Cypermethrin, and provides a theoretical reference for its application in pesticide detection.

Key words：Cypermethrin;Density functional theory;Infrared spectroscopy;Raman spectroscopy

Received: 2022-02-22 Accepted: 2022-06-02

ZTFLH:

O433.4

Cite this article:

LIANG Xiao-rui,CONG Jing-xian,LI Yin, et al. Study on Vibrational Spectra of Cypermethrin Based on Density Functional Theory[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(05): 1381-1386.

URL:

https://www.gpxygpfx.com/EN/10.3964/j.issn.1000-0593(2023)05-1381-06 OR https://www.gpxygpfx.com/EN/Y2023/V43/I05/1381

[1] Zhao Mengying, Ma Xiaodong, Zhao Fengjun, et al. Journal of Materials Science, 2016, 51(7): 3440.
[2] Xu Zemin, Shen Xiaoli, Zhang Xichang, et al. Journal of Hazardous Materials, 2015, 295: 37.
[3] TANG Wei（唐玮）. Journal of Food Safety & Quality（食品安全质量检测学报）, 2019, 10(12): 3739.
[4] WANG Xia, GAO Xing-li, HE Bing-nan, et al（汪霞，郜兴利，何炳楠，等）. Chinese Journal of Pesticide Science（农药学学报）, 2017, 19(1): 1.
[5] ZHAO Yi, WANG Zhen-quan, FENG San-wei, et al（赵翊，王振全，冯三畏，等）. China Occupational Medicine（中国职业医学）, 2007, 34(5): 432.
[6] TONG Jun-wang, WANG Ying（佟俊旺，王颖）. Journal of Environment and Health（环境与健康杂志）, 2008, 25(8): 705.
[7] Tran V, Hoffman N, Mofunanava A, et al. Medical Science Monitor, 2006, 12: 57.
[8] CHAI Xiao-jing, WANG Zhen-quan, ZHAO Yi, et al（柴晓静，王振全，赵翊，等）. Chinese Journal of Industrial Medicine（中国工业医学杂志）, 2007, 20(2): 110.
[9] JIA Fang-xian, ZHANG Xiu-lian, YU Li-hua（夹访贤，张秀莲，于丽华）. Chinese Journal of Public Health（中国公共卫生学报）, 1994, 3(5): 257.
[10] TAN Ai-ling, ZHAO Rong, SUN Jia-lin, et al（谈爱玲，赵荣，孙嘉林，等）. Spectroscopy and Spectral Analysis（光谱学与光谱分析）, 2021, 41(11): 3462.
[11] XIANG Mei, AN Heng, BUMALIYA Abulimiti, et al（向梅，安桓，布玛丽亚·阿布力米提，等）. Journal of Atomic and Molecular Physics（原子与分子物理学报）, 2022, (5): 45.
[12] LIANG Xiao-rui, NIU Yan-yi, LIU Jie（梁小蕊，牛妍懿，刘洁）. Journal of Naval Aeronautical and Astronautical University（海军航空工程学院学报）, 2019, 34(5): 459.
[13] Stephens P J, Devlin F J, Chabalowski C F. Journal of Physical Chemistry, 1994, 98(45): 11623.
[14] Scott A P, Radom L. Journal of Physical Chemistry, 1996, 100: 16502.
[15] NING Yong-cheng（宁永成）. Spectrometric Identification of Organic Compounds（有机化合物结构鉴定与有机波谱学）. Beijing: Science Press（北京：科学出版社）, 2018. 277.
[16] BAI Yin-juan, ZHANG Shi-ping, WANG Yun-xia, et al（白银娟，张世平，王云侠，等）. Principle and Analysis of Spectrum（波谱原理及解析）. Beijing: Science Press（北京：科学出版社）, 2021. 113.