[1]石文艳,吕志敏,雷武,等.两种荧光染料的合成及其量子化学研究[J].南京理工大学学报(自然科学版),2011,(06):867-872.
 SHI Wen-yan,LV Zhi-min,LEI Wu,et al.Synthesis and Quantum Chemistry Study of Two Fluorescent Dyes[J].Journal of Nanjing University of Science and Technology,2011,(06):867-872.
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两种荧光染料的合成及其量子化学研究
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《南京理工大学学报》(自然科学版)[ISSN:1005-9830/CN:32-1397/N]

卷:
期数:
2011年06期
页码:
867-872
栏目:
出版日期:
2011-12-31

文章信息/Info

Title:
Synthesis and Quantum Chemistry Study of Two Fluorescent Dyes
作者:
石文艳12吕志敏1雷武2夏明珠2王风云2张其平3张跃华3
1. 盐城工学院化学与生物工程学院,江苏盐城224051; 2. 南京理工大学工业化学研究所,江苏南京210094; 3. 南通大学化学化工学院,江苏南通226007
Author(s):
SHI Wen-yan12 LV Zhi-min1LEI Wu2XIA Ming-zhu2WANG Feng-yun2 ZHANG Qi-ping3ZHANG Yue-hua3
1. Chemical and Biological Engineering College,Yancheng Institute of Technology,Yancheng 224051,China; 2. Institute of Industrial Chemistry,NUST,Nanjing 210094,China; 3. College of Chemistry and Chemical Engineering,Nantong University,Nantong 226007,China
关键词:
荧光染料 光谱 量子化学 激发波长 发射波长 含时密度泛函理论
Keywords:
fluorescent dyes spectrum quantum chemistry excitation wavelength emission wavelength time-dependent density function theory
分类号:
TQ617. 3
摘要:
为研究荧光染料的发光机理,以4-溴-1,8-萘二甲酸酐和N,N-二甲基乙二胺为原料,合成 了两种不同取代基的1,8-萘酰亚胺染料,并以核磁共振氢谱及质谱对产物结构进行表征,测定它们 的激发光谱和发射光谱。采用密度泛函理论方法,对其基态结构进行优化,同时用单激发组态相互作 用方法及6-31G( d) 基组优化其最低激发单重态几何结构,用含时密度泛函理论及6-31G( d) 基组计 算基于上述结构的激发波长和发射波长。计算结果表明,该类物质电子在基态与激发态间的跃迁,主 要是电子从环外原子转移至3 个六元环上,预测的光谱性质与实验结果相符合。
Abstract:
To study the luminescence mechanism of fluorescent dyes, two different substituted 1,8 -naphthaline fluorescent dyes are synthesized using 4-bromo-1,8 -naphthalic anhydride and 2-dimethylaminoethylamine. The structures are characterized by mass spectrometry( MS) and nuclear magnetic resonance hydrogen spectrum( 1H NMR) and the excitation spectrum and emission spectrum are investigated. The structures in time-dependent density function theory at the B3LYP/6-31G( d) level. The calculated results indicate that electronic transition of such substances from ground states to excited states originates from the electronic transition from atoms outside the ring to the three six-membered rings and the wavelength of the excited and emission spectra have good agreement with the experimental data.ground state are optimized using density function theory. At the same time, the molecular structures of the first singlet excited state are optimized by single-excitation configuration interaction CIS/ 6-31G( d) . The excitation and emission wavelength based on the above structures are obtained by the

参考文献/References:

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备注/Memo

备注/Memo:
基金项目: 国家自然科学基金( 41101287) ; 江苏省科技支撑计划( BE2011835) ; 南京理工大学自主科研专项计划 ( 2011YBXM65) ; 盐城工学院校级科研项目( XKY2011004) ; 南通市级科技计划项目( HS2011020) ; 南 通大学产学研项目( 09C003) 作者简介: 石文艳( 1980-) ,女,博士生,主要研究方向: 水处理剂药剂、发光材料性能及机理,E-mail: waterswy@ 126. com; 通讯作者: 王风云( 1960-) ,男,博士,教授,主要研究方向: 水处理药剂合成、性能评定及机 理,E-mail: ici_njust@ yahoo. cn。
更新日期/Last Update: 2012-10-25