| 光谱学与光谱分析 |
|
|
|
|
|
| Quantum Chemistry Study on Fluorescence Spectra of Six Coumarin Dyes |
| ZHANG Shu1, XIE Yong-hong2, TAN Ying-xiong1, CHEN Guo-li1，LIAO Xian-wei1 |
1. College of Chemistry and Material Science, Sichuan Normal University, Chengdu 610066, China
2. College of Chemistry and Life Science, Neijiang Normal University, Neijiang 641000, China |
|
|
|
|
Abstract A theoretical study on fluorescence spectra of six coumarin dyes is given in the present paper. Their geometric configurations were optimized by semi-empirical method AM1. For all optimal configurations, there is no imaginary frequency in vibrational analysis. On this basis, the electronic spectra were calculated by CIS method. All the calculated results are basically consistent with experimental values.
|
|
Received: 2008-12-12
Accepted: 2009-03-16
|
|
|
|
Corresponding Authors:
ZHANG Shu
E-mail: zhangshu1972@126.com
|
|
[1] ZHU Li-shen, WANG Xin-hua, FENG Guo-xing(朱立慎，王新华，冯国兴). Speciality Petrochemicals(精细石油化工)，1991, (5)：14.
[2] QI Gang(祁 刚). Anhui Chemical Industry(安徽化工)，2006, (2)：32.
[3] SUN Y F, SONG H C, SUN X Z, et al. Chin. J. Org. Chem，2003, 23：162.
[4] Krasovitakii B M，Boiotiin B M. Materials，1998, 10(8): 663.
[5] Hercuies D M. Fluoreacenee and Phosphorescence Analysis. New York：Interscience Publishers，1996.
[6] ZHI Shuang, WEN Wei-dong, YANG Gui-fang, et al(智 双, 温卫东, 杨桂芳, 等). Dyestuffs and Coloration(染料与染色)，2005, 42(8)：24.
[7] XIAO Jin-ping, ZHU Bai-jun, JIN Ke-gang, et al(肖锦平，竹百均，金可刚, 等). Dyestuffs and Coloration(染料与染色)，2007，44(4)：19.
[8] ZHAO Yu-ling, YU Tian-zhi(赵玉玲，俞天智). Journal of Molecular Science(分子科学学报)，2007，23(1)：64.
[9] CHEN Yue, LI Xiao-tian, Gulimi-Na，et al(陈 悦，李晓天, 古丽米娜，等). Chemical Journal of Chinese Unversities(高等学校化学学报)，2006，27(3)：397.
[10] MENG Xiang-ming, CHEN Xiao-yun, FU Yao, et al(孟祥明，陈孝云, 傅 尧，等). Progress in Chemistry(化学进展)，2008，20(12)：2034.
[11] MA Xiang-xia, HE Xi-wen, ZHANG Mo, et al(马向霞，何锡文, 张 茉，等). Chemical Journal of Chinese Unversities(高等学校化学学报)，2006，27(7)：1237.
[12] MA Wen-hui, PENG Xiao-jun, XU Qun, et al(马文辉，彭孝军, 徐 群，等). Progress in Chemistry(化学进展)，2007，19(9)：1258.
[13] LI Fang, SUN Xiang-ying(李 芳，孙向英). Spectroscopy and Spectral Analysis(光谱学与光谱分析)，2008，28(9)：2165.
[14] WANG Huan, XUE Teng, ZHANG Ai-jian, et al(王 欢，薛 腾, 张爱健, 等). Chemical Journal of Chinese Unversities(高等学校化学学报)，2006，27(6)：1135.
[15] GUO Hang-ming, LIU Wei-min, SHENG Rui-long, et al(郭航鸣，刘卫敏, 盛瑞隆，等). Imaging Science and Potochemistry(影像科学与光化学)，2008，26(6)：468.
[16] WANG Yi-lei, WU Guo-shi(王溢磊，吴国是). Acta Physico-Chimica Sinica(物理化学学报)，2007，23(12)：1831.
[17] DAI Zhao-hua, WU Shi-kang(戴赵华，吴世康). Acta Physico-Chimica Sinica(物理化学学报)，1999，15(12)：1076.
[18] Hehre W J, Radom L, Pople J A. <i>Ab Initio</i> Molecular Orbital Theory. New York: John Wiley & Sons, 1986. 227.
[19] XU Guang-xian, LI Le-min, WANG De-min(徐光宪, 黎乐民, 王德民). Fundamental Principle of Quantum Chemistry and <i>Ab Initio</i> Calculation Method(量子化学: 基本原理和从头计算法). Beijing: Science Press(北京: 科学出版社), 1985. 786.
|
| [1] |
LEI Hong-jun1, YANG Guang1, PAN Hong-wei1*, WANG Yi-fei1, YI Jun2, WANG Ke-ke2, WANG Guo-hao2, TONG Wen-bin1, SHI Li-li1. Influence of Hydrochemical Ions on Three-Dimensional Fluorescence
Spectrum of Dissolved Organic Matter in the Water Environment
and the Proposed Classification Pretreatment Method[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 134-140. |
| [2] |
GU Yi-lu1, 2，PEI Jing-cheng1, 2*，ZHANG Yu-hui1, 2，YIN Xi-yan1, 2，YU Min-da1, 2, LAI Xiao-jing1, 2. Gemological and Spectral Characterization of Yellowish Green Apatite From Mexico[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 181-187. |
| [3] |
HAN Xue1, 2, LIU Hai1, 2, LIU Jia-wei3, WU Ming-kai1, 2*. Rapid Identification of Inorganic Elements in Understory Soils in
Different Regions of Guizhou Province by X-Ray
Fluorescence Spectrometry[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 225-229. |
| [4] |
WANG Hong-jian1, YU Hai-ye1, GAO Shan-yun1, LI Jin-quan1, LIU Guo-hong1, YU Yue1, LI Xiao-kai1, ZHANG Lei1, ZHANG Xin1, LU Ri-feng2, SUI Yuan-yuan1*. A Model for Predicting Early Spot Disease of Maize Based on Fluorescence Spectral Analysis[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3710-3718. |
| [5] |
CHENG Hui-zhu1, 2, YANG Wan-qi1, 2, LI Fu-sheng1, 2*, MA Qian1, 2, ZHAO Yan-chun1, 2. Genetic Algorithm Optimized BP Neural Network for Quantitative
Analysis of Soil Heavy Metals in XRF[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3742-3746. |
| [6] |
SONG Yi-ming1, 2, SHEN Jian1, 2, LIU Chuan-yang1, 2, XIONG Qiu-ran1, 2, CHENG Cheng1, 2, CHAI Yi-di2, WANG Shi-feng2，WU Jing1, 2*. Fluorescence Quantum Yield and Fluorescence Lifetime of Indole, 3-Methylindole and L-Tryptophan[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3758-3762. |
| [7] |
YANG Ke-li1, 2, PENG Jiao-yu1, 2, DONG Ya-ping1, 2*, LIU Xin1, 2, LI Wu1, 3, LIU Hai-ning1, 3. Spectroscopic Characterization of Dissolved Organic Matter Isolated From Solar Pond[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3775-3780. |
| [8] |
LI Xiao-li1, WANG Yi-min2*, DENG Sai-wen2, WANG Yi-ya2, LI Song2, BAI Jin-feng1. Application of X-Ray Fluorescence Spectrometry in Geological and
Mineral Analysis for 60 Years[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(10): 2989-2998. |
| [9] |
XUE Fang-jia, YU Jie*, YIN Hang, XIA Qi-yu, SHI Jie-gen, HOU Di-bo, HUANG Ping-jie, ZHANG Guang-xin. A Time Series Double Threshold Method for Pollution Events Detection in Drinking Water Using Three-Dimensional Fluorescence Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(10): 3081-3088. |
| [10] |
MA Qian1, 2, YANG Wan-qi1, 2, LI Fu-sheng1, 2*, CHENG Hui-zhu1, 2, ZHAO Yan-chun1, 2. Research on Classification of Heavy Metal Pb in Honeysuckle Based on XRF and Transfer Learning[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(09): 2729-2733. |
| [11] |
JIA Yu-ge1, YANG Ming-xing1, 2*, YOU Bo-ya1, YU Ke-ye1. Gemological and Spectroscopic Identification Characteristics of Frozen Jelly-Filled Turquoise and Its Raw Material[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(09): 2974-2982. |
| [12] |
YANG Xin1, 2, XIA Min1, 2, YE Yin1, 2*, WANG Jing1, 2. Spatiotemporal Distribution Characteristics of Dissolved Organic Matter Spectrum in the Agricultural Watershed of Dianbu River[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(09): 2983-2988. |
| [13] |
CHEN Wen-jing, XU Nuo, JIAO Zhao-hang, YOU Jia-hua, WANG He, QI Dong-li, FENG Yu*. Study on the Diagnosis of Breast Cancer by Fluorescence Spectrometry Based on Machine Learning[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(08): 2407-2412. |
| [14] |
ZHU Yan-ping1, CUI Chuan-jin1*, CHENG Peng-fei1, 2, PAN Jin-yan1, SU Hao1, 2, ZHANG Yi1. Measurement of Oil Pollutants by Three-Dimensional Fluorescence
Spectroscopy Combined With BP Neural Network and SWATLD[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(08): 2467-2475. |
| [15] |
LIU Guo-peng1, YOU Jing-lin1*, WANG Jian1, GONG Xiao-ye1, ZHAO Yu-fan1, ZHANG Qing-li2, WAN Song-ming2. Application of Aerodynamic Levitator Laser Heating Technique: Microstructures of MgTi2O5 Crystal and Melt by in-situ Superhigh Temperature Raman Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(08): 2507-2513. |
|
|
|
|
