Raman Spectra Calculation and Analysis of Plasticizer Dioctyl Phthalate
LIU Yu1, WANG Hu2, WANG Yan3, GUO Mo-ran1, SHI Jing1, FENG Shi-qi1, SONG Wei1, ZHAI Rui-zhi1, CAI Hong-xing1*
1. Changchun University of Science and Technology, Changchun 130022, China 2. Xi’an Institute of Applied Optics, Xi’an 710000, China 3. Northwest Institute of Mechanical & Electronical Engineering, Xianyang 712099, China
Abstract：In recent years, with frequent domestic food safety incidents related to the plasticizing agent, the detection of plasticizers in food research becomes increasingly urgent. DEHP is one of the plasticizer. In the present paper, theoretical Raman spectrum and experimental Raman spectrum of DEHP were given. DEHP molecular structure was optimized by DFT(B3LYP) method. DEHP molecular Raman spectra and infrared spectra were calculated with HF theory and DFT theory based on 3-2G level. The analytical reagent level DEHP Raman spectra was measured, and was compared with theoretical spectra, and good agreements were obtained between the theoretical and experimental results. Because of different calculation methods, we can see that both the wave number and relative intensity of peaks have small differences. DEHP structure parameters were also given in the paper including bond lengths and bond angles etc. Vibrational modes were assigned to all bands between 400 and 3 500 cm-1. Raman spectroscopy study of the commonly used plasticizer dioctyl phthalate was reported in this paper for the first time. This effort will contribute to the research and application of Raman spectroscopy in the field of food testing.
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