光谱学与光谱分析 |
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Density Functional Theory Calculation and Raman Spectroscopy Studies of Carbamate Pesticides |
HUANG Shuang-gen1, 2, HU Jian-ping1*, LIU Mu-hua2, WU Rui-mei2, WANG Xiao-bin2 |
1. Key Laboratory of Modern Agriculture Equipment and Technology,Ministry of Education,Jiangsu University,Zhenjiang 212013,China 2. Optics-Electrics Application of Biomaterials Lab,Jiangxi Agricultural University,Nanchang 330045,China |
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Abstract In order to obtain the molecular structure vibration information of carbamate pesticide, three carbamate pesticides (carbaryl, carbofuran and aldicarb) were optimized and calculated with B3LYP hybrid functional and 6-31G(d,p) basis set, and their experimental spectra were collected with the Raman spectrometer. The theoretically calculated spectra were compared with the experimental spectra carefully. The results indicated that the theoretically calculated spectra have a very good match with the experimental spectra. The vibrational peaks of three carbamate pesticides were assigned between the range of 400~3 200 cm-1, and the characteristic peaks of carbamate pesticide were found at 874, 1 014, 1 162 and 1 716 cm-1. The characteristic peaks of three carbamate pesticides were found by the contrast of the experimental spectra. The results can provide a theoretical basis for the detection of carbamate pesticide, and will be applied to the identification of carbamate pesticide residues in agricultural products.
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Received: 2015-08-10
Accepted: 2016-02-05
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Corresponding Authors:
HU Jian-ping
E-mail: hujp@ujs.edu.cn
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[1] Fan Y, Lai K, Rasco B A, et al. LWT-Food Science and Technology, 2015, 60(1): 352. [2] Dhakal S, Li Y, Peng Y, et al. Journal of Food Engineering, 2014, 123: 94. [3] Medina-Dzul K, Mu?oz-Rodríguez D, Moguel-Ordoez Y, et al. Chemical Papers, 2014, 68(11): 1474. [4] Li C, Chen L. Chromatographia, 2013, 76(7-8): 409. [5] Chen L, Chen J, Guo Y, et al. Food Chemistry, 2014, 143: 405. [6] Arjunan V, Thillai Govindaraja S, Ravindran P, et al. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2014, 120: 473. [7] Chen J, Huang Y, Zhao Y. Journal of Raman Spectroscopy, 2015, 46(1): 64. [8] Müller C, David L, Chi瘙塂 V, et al. Food Chemistry, 2014, 145: 814. [9] Liu B, Zhou P, Liu X, et al. Food and Bioprocess Technology, 2013, 6(3): 710. [10] Nguyen T H D, Zhang Z, Mustapha A, et al. Journal of Agricultural and Food Chemistry, 2014, 62(43): 10445. [11] Azab H A, Duerkop A, Mogahed E M, et al. Journal of Fluorescence, 2012, 22(2): 659. [12] WU Guo-zhen(吴国桢). Raman spectroscopy:the Information in the Peak Strength(拉曼谱学:峰强中的信息). Beijing:Science Press(北京:科学出版社),2013. [13] ZHU Zi-ying,GU Ren-ao,LU Tian-hong(朱自莹, 顾仁敖, 陆天虹). Raman Spectroscopy in Chemistry (拉曼光谱在化学中的应用). Shenyang:Northeastern University Press(沈阳:东北大学出版社),1998.
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