光谱学与光谱分析 |
|
|
|
|
|
Dibutyl Phthalate Theoretical Analysis and Detection in Infrared |
YI Ling-xue, GAO Lei*, ZHAO Li-jun, JIANG Chen, ZHAO Kun |
Beijing Key Laboratory of Optical Detection Technology for Oil and Gas, China University of Petroleum, Beijing 102249, China |
|
|
Abstract Di-n-butyl phthalate (DBP) is one kind of Phthalate esters (PEs) widely employed as plasticizers in the production of polymeric materials. PEs are dialkyl and alkyl aryl esters of 1,2-Benzenedi-carboxylic acid, which comprise a wide group of compounds. Since these compounds are not linked to the polymeric matrix, they can migrate from their original containers to the surrounding environment, resulting in ubiquitous environmental pollutants. The infrared vibration spectra of isolated DBP was assigned according to DFT calculations by Gaussesview 5.0 software with First Principles. The method of B3LYP of the density functional theory (DFT) at 6-31G* level has been used to calculate its geometrical parameters and convergence criteria. Compared with the Fourier transform infrared spectrum of DBP in 400~4 000 cm-1 band, the characteristic absorption peaks of the simulation spectrum were broadly in agreement, and the position of the peaks were almost corresponding to each other. Considering the influence of the experimental conditions and temperature, theoretical calculations were in good agreement with experimental data. According to the linear fitting of the peak position of the experimental spectra with respect to the theoretical spectra, the correlation degree is more than 99%. This research provides a theoretical basis to the detection and analysis of DBP.
|
Received: 2015-04-22
Accepted: 2015-08-10
|
|
Corresponding Authors:
GAO Lei
E-mail: leigao@cup.edu.cn
|
|
[1] Cai Y Q, Jiang G B, Liu J F, et al. Anal. Chim. Acta, 2003, 494: 149. [2] Zhao R S, Wang X, Yuan J P, et al. J. Chromatogr. A, 2008, 1183: 15. [3] Christodoulou D L, Kanari P, Constantinou P H P. Journal of Wine Research, 2015, 26: 81. [4] Pirogov A V, Tolmacheva N G, Shpigun O A. Moscow University Chemistry Bulletin, 2014, 69(4): 158. [5] Cozzolino D, Cynkar W, Shah N, et al. Analytical and Bioanalytical Chemistry 2011, 401(5): 1475. [6] Cozzolino D, Cynkar W, Shah N, et al. Food Analytical Methods, 2012, 5(3): 381. [7] De Marchi M, Penasa M, Cecchinato A, et al. Animal, 2011, 5(10): 1653. [8] Jalbout A F, Li X H, Abou-rachid H. Int. J. Quantum Chem., 2007, 107: 522. [9] Deng Chunmei, NIU Yingli, Peng Qian. Acta Physico-Chimica Sinica, 2010, 26(4): 1051. [10] Yang Yuping, Zou Bin, Chen Xiao, et al. Acta Optica Sinica, 2011, 31: s100502. [11] Adamo C, Jacquemin D. Chem. Soc. Rev., 2013, 42(3): 845. |
[1] |
CHENG Jia-wei1, 2,LIU Xin-xing1, 2*,ZHANG Juan1, 2. Application of Infrared Spectroscopy in Exploration of Mineral Deposits: A Review[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 15-21. |
[2] |
LI Jie, ZHOU Qu*, JIA Lu-fen, CUI Xiao-sen. Comparative Study on Detection Methods of Furfural in Transformer Oil Based on IR and Raman Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 125-133. |
[3] |
GAO Feng1, 2, XING Ya-ge3, 4, LUO Hua-ping1, 2, ZHANG Yuan-hua3, 4, GUO Ling3, 4*. Nondestructive Identification of Apricot Varieties Based on Visible/Near Infrared Spectroscopy and Chemometrics Methods[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 44-51. |
[4] |
LIU Jia, ZHENG Ya-long, WANG Cheng-bo, YIN Zuo-wei*, PAN Shao-kui. Spectra Characterization of Diaspore-Sapphire From Hotan, Xinjiang[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 176-180. |
[5] |
BAO Hao1, 2,ZHANG Yan1, 2*. Research on Spectral Feature Band Selection Model Based on Improved Harris Hawk Optimization Algorithm[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 148-157. |
[6] |
YANG Cheng-en1, 2, LI Meng3, LU Qiu-yu2, WANG Jin-ling4, LI Yu-ting2*, SU Ling1*. Fast Prediction of Flavone and Polysaccharide Contents in
Aronia Melanocarpa by FTIR and ELM[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 62-68. |
[7] |
GUO Ya-fei1, CAO Qiang1, YE Lei-lei1, ZHANG Cheng-yuan1, KOU Ren-bo1, WANG Jun-mei1, GUO Mei1, 2*. Double Index Sequence Analysis of FTIR and Anti-Inflammatory Spectrum Effect Relationship of Rheum Tanguticum[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2024, 44(01): 188-196. |
[8] |
SUN Wei-ji1, LIU Lang1, 2*, HOU Dong-zhuang3, QIU Hua-fu1, 2, TU Bing-bing4, XIN Jie1. Experimental Study on Physicochemical Properties and Hydration Activity of Modified Magnesium Slag[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3877-3884. |
[9] |
LI Xiao-dian1, TANG Nian1, ZHANG Man-jun1, SUN Dong-wei1, HE Shu-kai2, WANG Xian-zhong2, 3, ZENG Xiao-zhe2*, WANG Xing-hui2, LIU Xi-ya2. Infrared Spectral Characteristics and Mixing Ratio Detection Method of a New Environmentally Friendly Insulating Gas C5-PFK[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3794-3801. |
[10] |
HU Cai-ping1, HE Cheng-yu2, KONG Li-wei3, ZHU You-you3*, WU Bin4, ZHOU Hao-xiang3, SUN Jun2. Identification of Tea Based on Near-Infrared Spectra and Fuzzy Linear Discriminant QR Analysis[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3802-3805. |
[11] |
LIU Xin-peng1, SUN Xiang-hong2, QIN Yu-hua1*, ZHANG Min1, GONG Hui-li3. Research on t-SNE Similarity Measurement Method Based on Wasserstein Divergence[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3806-3812. |
[12] |
BAI Xue-bing1, 2, SONG Chang-ze1, ZHANG Qian-wei1, DAI Bin-xiu1, JIN Guo-jie1, 2, LIU Wen-zheng1, TAO Yong-sheng1, 2*. Rapid and Nndestructive Dagnosis Mthod for Posphate Dficiency in “Cabernet Sauvignon” Gape Laves by Vis/NIR Sectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3719-3725. |
[13] |
WANG Qi-biao1, HE Yu-kai1, LUO Yu-shi1, WANG Shu-jun1, XIE Bo2, DENG Chao2*, LIU Yong3, TUO Xian-guo3. Study on Analysis Method of Distiller's Grains Acidity Based on
Convolutional Neural Network and Near Infrared Spectroscopy[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3726-3731. |
[14] |
DANG Rui, GAO Zi-ang, ZHANG Tong, WANG Jia-xing. Lighting Damage Model of Silk Cultural Relics in Museum Collections Based on Infrared Spectrum[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(12): 3930-3936. |
[15] |
LUO Li, WANG Jing-yi, XU Zhao-jun, NA Bin*. Geographic Origin Discrimination of Wood Using NIR Spectroscopy
Combined With Machine Learning Techniques[J]. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2023, 43(11): 3372-3379. |
|
|
|
|