【摘要】：有機(jī)磷類農(nóng)藥常被用于防治植物病、蟲(chóng)、害,但對(duì)人、畜的急性毒性很強(qiáng),能抑制乙酰膽堿酯酶。三種有機(jī)磷類農(nóng)藥分子(樂(lè)果、敵百蟲(chóng)和伏殺硫磷)的分子構(gòu)型用GaussView3.07構(gòu)造,理論計(jì)算采用密度泛函理論(density functional theory,DFT)的B3LYP/6-31G(d,p)基組,并將實(shí)驗(yàn)拉曼光譜、理論計(jì)算拉曼光譜和表面增強(qiáng)拉曼光譜(SERS)進(jìn)行比較。結(jié)果表明,三種有機(jī)磷類農(nóng)藥分子的實(shí)驗(yàn)值與理論方法計(jì)算值具有很好的匹配性,并對(duì)三種有機(jī)磷類農(nóng)藥分子(樂(lè)果、敵百蟲(chóng)和伏殺硫磷)在400~1 800cm-1范圍內(nèi)的振動(dòng)頻率進(jìn)行了全面地歸屬,找到了這三種有機(jī)磷類農(nóng)藥的特征峰。有機(jī)磷類農(nóng)藥分子的振動(dòng)峰中會(huì)出現(xiàn)相近的波數(shù),P—O基團(tuán)引起的波數(shù)在1 140~1 320cm-1之間,P迨S的伸縮振動(dòng)的譜帶在535~750cm-1范圍,含有P—O—C基團(tuán)的有機(jī)磷類農(nóng)藥在920~1 088cm-1范圍產(chǎn)生一個(gè)譜帶。對(duì)比分析三種農(nóng)藥的實(shí)驗(yàn)拉曼光譜和表面增強(qiáng)拉曼光譜,找到了這三種有機(jī)磷農(nóng)藥分子各自主要的表面增強(qiáng)拉曼特征峰,這些表明利用SERS技術(shù)可以用來(lái)鑒定有機(jī)磷農(nóng)藥。研究結(jié)果為有機(jī)磷農(nóng)藥的定性定量分析提供了理論基礎(chǔ)。
[Abstract]:Organophosphorus pesticides are often used to control plant diseases, insects and pests, but the acute toxicity of organophosphorus pesticides to humans and animals is very strong, which can inhibit acetylcholinesterase. The molecular configurations of three organophosphorus pesticides (dimethoate, trichlorfon and thiophos) were constructed by GaussView3.07. The B3LYP/6-31G (dapp) basis set of the density functional theory (density functional) was calculated by using the density functional theory (DFT). The theoretical calculations of Raman spectra and surface-enhanced Raman spectra (SERS) were compared. The results show that the experimental values of the three organophosphorus pesticide molecules are in good agreement with the calculated values of the theoretical method, and the three organophosphorus pesticides molecules (dimethoate, etc.) The vibrational frequencies of trichlorfon and fenthion were assigned in the range of 400 ~ 1 800cm-1, and the characteristic peaks of these three organophosphorus pesticides were found. In the vibrational peak of organophosphorus pesticides, there will be similar wave-number P-O groups in the range of 1 140 ~ 1 320cm-1. The spectrum bands of the stretching vibration of S are in the range of 535~750cm-1. Organophosphorus pesticides containing P-O-C group produce a band in the range of 920 088cm-1. The experimental Raman spectra and surface-enhanced Raman spectra of the three pesticides were compared and the main surface-enhanced Raman peaks of the three organophosphorus pesticide molecules were found which indicated that the SERS technique could be used to identify the organophosphorus pesticides. The results provide a theoretical basis for qualitative and quantitative analysis of organophosphorus pesticides.
【作者單位】： 江西農(nóng)業(yè)大學(xué)工學(xué)院生物光電及應(yīng)用重點(diǎn)實(shí)驗(yàn)室;江蘇大學(xué)現(xiàn)代農(nóng)業(yè)裝備與技術(shù)教育部重點(diǎn)實(shí)驗(yàn)室;
【基金】：國(guó)家自然科學(xué)基金項(xiàng)目(31271612)資助
【分類號(hào)】：TQ450.7;O657.37

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