Quantum Chemical Study on The Fluorescence Spectroscopy of Three Kinds of 1,4-Phthalaldehyde Schiff Base Molecule

YUAN Shuai; LIU Zheng; LAI Li-yan; LIANG Shuai

doi:10.3788/fgxb20133405.0585

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Quantum Chemical Study on The Fluorescence Spectroscopy of Three Kinds of 1,4-Phthalaldehyde Schiff Base Molecule

更新时间：2020-08-12

- Quantum Chemical Study on The Fluorescence Spectroscopy of Three Kinds of 1,4-Phthalaldehyde Schiff Base Molecule
- Chinese Journal of Luminescence Vol. 34, Issue 5, Pages: 585-589(2013)
- 作者机构：
  
  桂林理工大学化学与生物工程学院,广西桂林,541004
- 作者简介：
- 基金信息：
- DOI：10.3788/fgxb20133405.0585
  CLC： O629
- Received：13 November 2012，
  
  Revised：01 March 2013，
  
  Published Online：29 March 2013，
  
  Published：10 May 2013
- 稿件说明：
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袁帅, 刘峥, 赖丽燕, 梁帅. 3种对苯二甲醛类巯基席夫碱分子荧光光谱的量子化学研究[J]. 发光学报, 2013,34(5): 585-589

YUAN Shuai, LIU Zheng, LAI Li-yan, LIANG Shuai. Quantum Chemical Study on The Fluorescence Spectroscopy of Three Kinds of 1,4-Phthalaldehyde Schiff Base Molecule[J]. Chinese Journal of Luminescence, 2013,34(5): 585-589
袁帅, 刘峥, 赖丽燕, 梁帅. 3种对苯二甲醛类巯基席夫碱分子荧光光谱的量子化学研究[J]. 发光学报, 2013,34(5): 585-589 DOI： 10.3788/fgxb20133405.0585.

YUAN Shuai, LIU Zheng, LAI Li-yan, LIANG Shuai. Quantum Chemical Study on The Fluorescence Spectroscopy of Three Kinds of 1,4-Phthalaldehyde Schiff Base Molecule[J]. Chinese Journal of Luminescence, 2013,34(5): 585-589 DOI： 10.3788/fgxb20133405.0585.

摘要

采用量子化学B3LYP方法

在6-31G基组水平下对3种对苯二甲醛类巯基席夫碱进行几何构型优化

经振动分析

均未出现虚频率。在此基础上用TD-DFT方法计算了3种席夫碱化合物的荧光光谱

所得计算值与实验值基本相符。理论计算表明

对苯二甲醛类巯基席夫碱是一类荧光性质较好的荧光化合物。

Abstract

Thiol Schiff base compounds can be used for the preparation of fluorescent probe

biological immune analysis

enviromental testing

food residues detection and clinical medicine detemination.Herein

we took quantum chemical B3LYP method to study geometry optimization of 1

4-phthalaldehyde thiol Schiff base derivatives at 6-31G basis set level

the expermental results show that there is no imaginary frequency based on vibration analysis.Moreover

TD-FT method was used to calculate the fluorescent spectra of Three Thiol Schiff base derivatives

they are consistent with the experimental values.Theoretical calculations show that 1

4-phthalaldehyde thiol Schiff base derivatives are pronising fluorescent materials.

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references

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