Study of Absorption and Fluorescence Spectra of Two Organophosphate Pesticides

CHEN Chao; CHEN Guo-qing; GAO Shu-mei; HUANG Qi-feng

doi:10.3788/fgxb20123306.0678

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Study of Absorption and Fluorescence Spectra of Two Organophosphate Pesticides

Spectral Analysis | 更新时间：2020-08-12

- Study of Absorption and Fluorescence Spectra of Two Organophosphate Pesticides
- Chinese Journal of Luminescence Vol. 33, Issue 6, Pages: 678-682(2012)
- 作者机构：
  
  江南大学理学院,江苏无锡,中国,214122
- 作者简介：
- 基金信息：
- DOI：10.3788/fgxb20123306.0678
  CLC： O657.3
- Received：29 February 2012，
  
  Revised：2012-4-26，
  
  Published Online：10 June 2012，
  
  Published：10 June 2012
- 稿件说明：
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陈超, 陈国庆, 高淑梅, 黄奇峰. 两种有机磷农药的吸收光谱和荧光光谱研究[J]. 发光学报, 2012,(6): 678-682

CHEN Chao, CHEN Guo-qing, GAO Shu-mei, HUANG Qi-feng. Study of Absorption and Fluorescence Spectra of Two Organophosphate Pesticides[J]. Chinese Journal of Luminescence, 2012,(6): 678-682
陈超, 陈国庆, 高淑梅, 黄奇峰. 两种有机磷农药的吸收光谱和荧光光谱研究[J]. 发光学报, 2012,(6): 678-682 DOI： 10.3788/fgxb20123306.0678.

CHEN Chao, CHEN Guo-qing, GAO Shu-mei, HUANG Qi-feng. Study of Absorption and Fluorescence Spectra of Two Organophosphate Pesticides[J]. Chinese Journal of Luminescence, 2012,(6): 678-682 DOI： 10.3788/fgxb20123306.0678.

摘要

以常见的有机磷农药对硫磷和甲基对硫磷为对象

采用量子化学半经验方法AM1优化它们的基态构型

然后采用单激发组态相互作用CIS方法将基态构型优化为激发态构型。在此基础上

采用含时密度泛函TD-DTF

在B3LYP/6-31+G(d)水平下

分别计算了它们基态构型的吸收光谱和激发态构型的荧光发射光谱。优化完成后的基态构型经振动分析

均未出现虚频率

说明得到的构型基本合理。比较优化完成后的基态和激发态的构型推测了光谱产生的机理

光谱的理论值与使用英国Edinburgh FLS920P光谱仪测得的实验值基本吻合

说明了推测的合理性。以上研究为农药的光谱检测提供了一定的理论支持。

Abstract

The organophosphate pesticides

parathion and methyl-parathion

are studied in this paper. Their ground-state configurations are optimized by the AM1 semi-empirical method of the quantum chemistry. Then

the ground-state configurations are optimized to the excited states configurations by the method of single excited interactions CIS. On this basis

the absorption spectra of their ground-state configurations and the fluorescence spectra of their excited-state are computed on the level of B3LYP/6-31+G(d)

using the time dependent density functional theory(TD-DTF). The imaginary frequency does not appear from the vibration analysis of the optimized ground-state configurations. The computed spectra are compared with the spectra from that of the experiments using the English Edinburgh FLS920P spectrometer.The results show that they are coincided and the optimizations above are reasonable.This study provides theoretical support on the pesticide detection.

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Keywords

references

Chen Guoqing, Wu Yamin, Wei Bailin, et al. Identification of synthetic colors using derivative fluorescence spectroscopy and probabilistic neural networks [J]. Acta Physica Sinica (物理学报), 2010, 59(7):5100-5104 (in Chinese).

Liu Zhouyi, Zhu Tu, Gu Endong, et al. Acid orange Ⅱ detection by fluorescence spectra [J]. Acta Optica Sinica (光学学报), 2008, 28(6):1106-1110 (in Chinese).

Zhang Guowen, Pan Junhui, Ni Yongnian. Resolution of synchronous fluorimetric spectrum for carbaryl and coumaphos and its application study [J]. Spectroscopy and Spectral Analysis (光谱学与光谱分析), 2006, 26(6):1092-1095 (in Chinese).

Sun Wuyong, Lin Lin, Qu Lingbo, et al. Fluorometric determination of methyl-parathion with calcein-Pd2+ [J]. Chinese Journal of Spectroscopy Laboratory (光谱实验室), 2003, 20(6):912-915 (in Chinese).

Casida M E, Jamorski C, Casida K C, et al. Molecular excitation energies to high-lying bound states from time-dependent density-functional response theory:Characterization and correction of the time-dependent local density approximation ionization threshold [J]. Journal of Chemical Physics, 1998, 108(11):4439-4449.

Su Yu, Liu Shan, Yang Ming, et al. Quantum chemistry study on fluorescence spectra of four polycyclic aromatic hydrocarbons [J]. Chin. J. Lumin.(发光学报), 2006, 27(3):363-366 (in Chinese).

Xu Jinggou, Wang Zunben. Fluorescence Analysis [M]. Beijing:Science Press, 2006:18-50 (in Chinese).

Gao Hongbin. Organic Chemistry [M]. Beijing:High Education Press, 2005:310-312 (in Chinese).

Chen Guozhen, Huang Xiaozhi, Zheng Zhuzi, et al. The Methods of Fluorescent Analysis [M]. Beijing:Science Press, 1990:46 (in Chinese).

Wu Wenjun, Luo Wangchun. Pesticide Science [M]. Beijing:China Agriculture Press, 2008:22-27 (in Chinese).

Hehre W J, Radom L, Pople J A. Ab Initio Molecular Orbital Theory [M]. New York:John Wiley & Sons, 1986:227.

Allen F H, Kennard O, Watson D G, et al. Tables of bond lengths determined by X-ray and neutron diffraction. Part 1. Bond lengths in organic compounds [J]. J. Chem. Soc., Perkin Trans. 2, 1987(12):S1-S19.

Chen Guoqing, Wu Yamin, Wang Jun, et al. Fluorescence spectroscopy study of synthetic food colors [J]. Spectroscopy and Spectral Analysis (光谱学与光谱分析), 2009, 29(9):2518-2522 (in Chinese).

Liu Fengmao, Wang Suli, Han Lijun, et al. Practical Analytical Technology of Pesticide and Residue [M]. Beijing:Chemical Industry Press, 2011:17. 

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