两种有机磷农药的吸收光谱和荧光光谱研究

陈超; 陈国庆; 高淑梅; 黄奇峰

doi:10.3788/fgxb20123306.0678

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两种有机磷农药的吸收光谱和荧光光谱研究

光谱分析 | 更新时间：2020-08-12

- 两种有机磷农药的吸收光谱和荧光光谱研究
- Study of Absorption and Fluorescence Spectra of Two Organophosphate Pesticides
- 发光学报 2012年33卷第6期页码：678-682
- 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：
  
  江苏省2011年度普通高校研究生科研创新计划(482)();国家自然科学基金(61178032)();江苏省科技支撑计划(社会发展)(BE2011828)();中央高
- DOI：10.3788/fgxb20123306.0678
  中图分类号： O657.3
- 纸质出版日期：2012-6-10，
  
  网络出版日期：2012-6-10，
  
  收稿日期：2012-2-29，
  
  修回日期：2012-4-26，
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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.

关键词

有机磷农药分子构型吸收光谱荧光光谱量子化学

Keywords

organophosphate pesticidesmolecule configurationabsorption spectrafluorescence spectraquantum chemistry

references

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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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