Quantum Chemistry Study on Luminescent Properties of Three 2-styrylbenzothiazole Compounds

LIAO Xian-wei; LIANG Xiao-qin; WANG Ying; WU Xue-mei; FAN Zhi-jin

doi:null

您当前的位置：

首页 >

文章列表页 >

Quantum Chemistry Study on Luminescent Properties of Three 2-styrylbenzothiazole Compounds

更新时间：2020-08-11

- Quantum Chemistry Study on Luminescent Properties of Three 2-styrylbenzothiazole Compounds
- Chinese Journal of Luminescence Vol. 25, Issue 1, Pages: 51-54(2004)
- 作者机构：
  
  1. 四川师范大, 学化学学院, 四川, 成都, 610066
  2. 南开大学, 元素有机化学国家重点实验室, 天津, 300071
- 作者简介：
- 基金信息：
- DOI：
  CLC： TN383.1;O631.2+4
- Received：15 November 2002，
  
  Revised：07 April 2003，
  
  Published：20 January 2004
- 稿件说明：
移动端阅览
廖显威, 梁晓琴, 王莹, 吴雪梅, 范志金. 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[J]. 发光学报, 2004,25(1): 51-54

LIAO Xian-wei, LIANG Xiao-qin, WANG Ying, WU Xue-mei, FAN Zhi-jin. Quantum Chemistry Study on Luminescent Properties of Three 2-styrylbenzothiazole Compounds[J]. Chinese Journal of Luminescence, 2004,25(1): 51-54
廖显威, 梁晓琴, 王莹, 吴雪梅, 范志金. 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[J]. 发光学报, 2004,25(1): 51-54 DOI：

LIAO Xian-wei, LIANG Xiao-qin, WANG Ying, WU Xue-mei, FAN Zhi-jin. Quantum Chemistry Study on Luminescent Properties of Three 2-styrylbenzothiazole Compounds[J]. Chinese Journal of Luminescence, 2004,25(1): 51-54 DOI：

摘要

采用量子化学半经验方法RHF/AM1对3种有较高杀霉活性的2-苯乙烯基苯并噻唑类化合物的电致发光性质进行了理论研究

对探索新型有机发光材料以及设计具有特定光电转换功能材料的分子提供了一种新的研究方法.对各化合物进行的构型优化表明

分子具有一定的平面结构

且具有较大的离域π键.对优化后的构型进行振动分析

其最小振动频率分别为13.50

9.66

7.53cm

-1

均未出现虚频率.种化合物的HOMO和LUMO之间的能量差△

分别为7.838

7.706

7.288eV

△

较小

离域电子容易激发.在此基础上用RHF/CIS方法分别计算了它们的荧光光谱

选用1153个组态进行计算

所得结果与实验值基本符合.

Abstract

A theoretical study on three 2-styrylbenzothiazole compounds with better activity of killing moulds by semi-empirical method is given in this paper. Their geometric configurations have been optimized by semi-empirical method RHF/AM1. The results of optimization show that most of the atoms are in the same plane. Their smallest vibrational frequencies are 13.50

9.66

7.53 cm

-1

and there is no imaginary frequency in vibrational analysis. Energy differences between HOMO and LUMO are 7.838

7.706 and 7.288 eV. Δ

is so small that the electrons can be easily excited. Their fluorescence spectra have also been calculated by RHF/CIS. The values are essentially consistent with experimental values. All the spectra data are calculated by ideal gas models

but the experimental values are determined in solutions. So it is permitted that there are some differences between them.

关键词

Keywords

references

Views

123

下载量

CSCD

Alert me when the article has been cited

提交

Tools

Publicity Resources

Study of Absorption and Fluorescence Spectra of Two Organophosphate Pesticides

Quantum Chemistry Study on Fluorescence Spectra of Four Polycyclic Aromatic Hydrocarbons

Fluorescence Spectra of Three Heterocyclic OrganicCompounds with Five-membered Ring

Near-infrared Spectra and Laser Parameters of Yb³⁺ and Na⁺ Codoped CaF₂-SrF₂ Crystal

Determination of Polycyclic Aromatic Hydrocarbons Combining Fluorescence Analysis with APTLD

Related Author

CHEN Chao

CHEN Guo-qing

GAO Shu-mei

HUANG Qi-feng

SU Yu

LIU Shan

YANG Ming

LIAO Xian-wei

Related Institution

School of Science, Jiangnan University

College of Chemistry, Nankai University

Department of Chemistry and Material Science, Sichuan Normal University

Teaching and Research Group of Chemistry, Northern Sichuan Medical College, Nanchong

College of Chemistry, Sichuan Normal University

AI问答

Address：No.3888 Dong Nanhu Road, Changchun, Jilin, China Postal code：130033
Tel：0431-86176862 Email：fgxbt@126.com
Technical support is provided by Beijing Founder electronics co., LTD 吉ICP备11002662号-17 京公网安备11010802024621
It is recommended to read the content of this site in Chrome&IE9+. Please switch to extreme mode in browser 360.
Cookies We use cookies to help provide and enhance our service and tailor content. By continuing, you agree to the use of cookies.

⁰