光谱学与光谱分析 |
|
|
|
|
|
Quantum Chemistry Calculation of Ponceau 4R Molecule Structure and Research on the Fluorescence Mechanism |
ZHU Chun1,2, ZHANG Yong1, WU Jian-chun3, ZHU Tuo4, CHEN Guo-qing1* |
1. School of Science, Jiangnan University, Wuxi 214122, China 2. School of Internet of Things Engineering, Jiangnan University, Wuxi 214122, China 3. Key Laboratory of Radiation Physics and Technology of Ministry of Education, Institute of Nuclear Science and Technology,Sichuan University, Chengdu 610064, China 4. College of Energy and Electrical Engineering, Hohai University, Nanjing 210098, China |
|
|
Abstract The molecule structures of Ponceau 4R in ground state and the excited state wereoptimized by employing the Gaussian 09W program package. In addition, the electronic structure and frontier orbital of the ground state, the emission wavelength of the excited state was also investigated. And then, the Edinburgh FLS920P fluorescence spectrometer was applied to the measurement of the fluorescence spectra of cochineal solution, and the emission spectra was obtained. The calculated emission wavelength had a good coincidence with the experiment data, which indicates that the optimized structures mentioned above are reasonable. The structures comparison between the ground state and the excited state was also performed to analyze the mechanism of fluorescence spectrum. It can be concluded that the molecule structure of excited state is nearly planar, so Ponceau 4R is thought to have strong fluorescent characteristics, the emission fluorescence is the result of transition from orbit 139 to orbit 137.
|
Received: 2014-02-25
Accepted: 2014-06-21
|
|
Corresponding Authors:
CHEN Guo-qing
E-mail: cgq2098@163.com
|
|
[1] YANG Pin(杨 频). Molecular Structure Parameter and Correlation Rules(分子结构参量及其与物性关联规律). Beijing: Science Press(北京:科学出版社), 2007. 49. [2] Tsuda S, Murakami M, Matsusaka N, et al. Toxicol. Sci., 2001, 61(1): 92. [3] Chung K T, Cerniglia C E. Murat. Res., 1992,277(3): 201. [4] King C M, Land S J, Jones R F, et al. Mutat. Res., 1997, 376(1-2): 123. [5] ZHANG Qiao(张 桥). Toxicology Foundation(毒理学基础). Beijing: People’s Medical Publishing House(北京:人民医学出版社),2004. 60. [6] DU Jian-zhong, PANG Hui-dan, WU Su-qin, et al(杜建中,庞惠丹,巫素琴,等). Food Science(食品科学), 2008, 29(3): 441. [7] ZONG Wan-li, LIU Xin-cai(宗万里,刘新才). Journal of Food Science and Technology(食品科学技术学报), 2013, 31(2): 58. [8] SHI Ai-min, ZHU Tuo, GU En-dong, et al(史爱敏,朱 拓,顾恩东,等). Acta Optica Sinica(光学学报), 2008, 28(11): 2237. [9] CHENG Guo-qing(陈国庆). Studies on Application of Fluorescence Spectroscopy in Food Safety Supervision(荧光光谱技术在食品安全监控中的应用研究). Wuxi: Jiangnan University(无锡:江南大学), 2010. [10] HAN Bing, DENG Feng, CHU Yue-ying, et al(韩 冰,邓 风,褚月英,等). Acta Phys. -Chim. Sin.(物理化学学报), 2012, 28(2): 315. [11] YANG Zhao-di, SUN Miao, YUAN Dan-dan(杨照地,孙 苗,苑丹丹). Quantum Chemical Basis(量子化学基础). Beijing: Chemical Industry Press(北京:化学工业出版社), 2012. 171. [12] Parr R G, Yang W. Density-Functional Theory of Atoms and Molecules. New York: Oxford University Press, 1989. 47. [13] Salahub D R, Zerner M C. The Challenge of d and f Electrons. ACS: Washington D. C, 1989. [14] Sundholm D. Phys. Chem. Chem. Phys., 2003, 5: 4265. [15] Hehre W J, Radon L, Pople J. A. Ab Initio Molecular Orbital Theory. New York: John Wiley & Sons, 1986: 226. [16] Cossi M, Barone V, Cammi R, et al. Chem. Phys. Lett., 1996, 255(4-6): 327. [17] Sundholm D. Chem. Phys. Lett., 2000, 317: 392. [18] Frisch M J, Trucks G W, Schlegel H B, et al. Gaussian 09 Revision B.01, Wallingford CT: Gaussian Inc., 2010. [19] Gordon M S, Binkley J S, Pople J A, et al. J. Am. Chem. Soc., 1982,104: 2797. [20] LIAO Xian-wei, SU Yu(廖显威,苏 宇). Chinese Journal of Chemical Physics(化学物理学报), 2000, 13(3): 299. |
[1] |
BAI Xi-lin1, 2, PENG Yue1, 2, ZHANG Xue-dong1, 2, GE Jing1, 2*. Ultrafast Dynamics of CdSe/ZnS Quantum Dots and Quantum
Dot-Acceptor Molecular Complexes[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 56-61. |
[2] |
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. |
[3] |
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. |
[4] |
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. |
[5] |
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. |
[6] |
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. |
[7] |
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. |
[8] |
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. |
[9] |
WAN Mei, ZHANG Jia-le, FANG Ji-yuan, LIU Jian-jun, HONG Zhi, DU Yong*. Terahertz Spectroscopy and DFT Calculations of Isonicotinamide-Glutaric Acid-Pyrazinamide Ternary Cocrystal[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3781-3787. |
[10] |
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. |
[11] |
ZHANG Yan-dong1, WU Xiao-jing1*, LI Zi-xuan1, CHENG Long-jiu2. Two-Dimensional Infrared Spectroscopic Study of Choline
Chloride/Glycerin Solution Disturbed by Temperature[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(10): 3047-3051. |
[12] |
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. |
[13] |
YU De-guan1, CHEN Xu-lei1, WENG Yue-yue2, LIAO Ying-yi3, WANG Chao-jie4*. Computational Analysis of Structural Characteristics and Spectral
Properties of the Non-Prodrug-Type Third-Generation
Cephalosporins[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(10): 3211-3222. |
[14] |
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. |
[15] |
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. |
|
|
|
|