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

袁帅; 刘峥; 赖丽燕; 梁帅

doi:10.3788/fgxb20133405.0585

您当前的位置：

首页 >

文章列表页 >

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

材料合成及性能 | 更新时间：2020-08-12

- 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
- Quantum Chemical Study on The Fluorescence Spectroscopy of Three Kinds of 1,4-Phthalaldehyde Schiff Base Molecule
- 发光学报 2013年34卷第5期页码：585-589
- 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：
  
  国家自然科学基金(21266006)();广西自然科学基金(2012GXNSFAA053034)资助项目()
- DOI：10.3788/fgxb20133405.0585
  中图分类号： O629
- 收稿日期：2012-11-13，
  
  修回日期：2013-03-01，
  
  网络出版日期：2013-03-29，
  
  纸质出版日期：2013-05-10
- 稿件说明：
移动端阅览
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.

关键词

Keywords

references

Halbach D P, Hamaker C G. Synthesis, characterization, and X-ray structural analysis of some half-sandwich ruthenium(Ⅱ) arene complexes with new N,S-donor Schiff base ligands [J]. J. Organomet. Chem., 2006, 691(15):3349-3361.[2] Luo Y L, Wang C K, Jia Z L, et al.Self-assembly and luminescence properties of photoactive bis(n-butyl)substituted perylene diimide superlong microfibula [J]. Chin. J. Lumin.(发光学报), 2007, 28(6):923-929 (in Chinese).[3] Takimoto A, Shiomi T, Ino K. Encapsulation of cellulase with mesoporous silica (SBA-15) [J]. Micropor. Mesopor. Mater., 2008, 116(1/2/3):601-606.[4] Nguyen T P B, Lee J W, Shim W G. Synthesis of functionalized with ordered large pore size and its adsorption properties of BSA [J]. Micropor. Mesopor. Mater., 2008, 110(2/3):560-569.[5] Liu Y G, Xu Q, Feng X M. Immobilization of hemoglobin applied to the electrocatalytic reduction of H2O2 [J]. Anal. Bioanal. Chem., 2007, 387(4):1553-1559.[6] Du L M, Jin W J, Dong C. Studies on correlation between protonation and tautomerism and luminescence characteristics of quinolone [J]. Spectrosc. Spect. Anal.(光谱学与光谱分析), 2001, 21(84):518-520 (in Chinese).[7] S u Y, Liao X W. Quantum chemistry study on fluorenscence spectra of four kinds of pharmaceutical molecules [J]. J. Sichuan Normal Univ.:Natural Science(四川师范大学学报:自然科学版), 2000, 23(3):261-263 (in Chinese).[8] Liao X W, Liang X Q, Wang Y, et al. Quantum chemistry study on luminescent properties of three 2-styryl- benzo thiazo lecom pounds [J]. Chin. J. Lumin.(发光学报), 2004, 25(1):51-54 (in Chinese).[9] Liao X W, Su Y, Liang X Q, et al. Quantum chemistry study on properties of several aromatic amine organic EL materials [J]. Chin. J. Chem. Phys.(化学物理学报), 2000, 13(3):299-303 (in Chinese).

浏览量

下载量

CSCD

文章被引用时，请邮件提醒。

提交

工具集

关联资源

两种有机磷农药的吸收光谱和荧光光谱研究

1,8-萘酰亚胺荧光单体的合成及光谱的量子化学研究

四种芳香稠环化合物荧光光谱的量子化学研究

三种五元化合物的荧光光谱的量子化学研究

三种2-苯乙烯基苯并噻唑类化合物荧光性能的量子化学研究