CAJ | 학술논문

近几年，国内有关塑化剂的食品安全事件频发，迫切需求加强对于食品中塑化剂的检测研究工作。邻苯二甲酸二辛酯是塑化剂的一种。理论计算和实验测量了邻苯二甲酸二辛酯的拉曼光谱。利用密度泛函理论DFT（B3LYP）的三参数混合方法对其进行了空间结构优化；然后分别用（Hartree-Fock）HF／3-21G和DFT／3-21G两种算法计算了它的拉曼光谱和红外光谱，给出了光谱强度图。实验测量了分析纯级邻苯二甲酸二辛酯的拉曼光谱，并和理论计算结果进行了对比，显示了很好的一致性，与此同时由于计算方法的不同，从图中可以看出Gaussian计算的 HF和DFT算法无论是峰的位置还是相对强度等都均存在差别。还给出了常用塑化剂邻苯二甲酸二辛酯的各个键长、键角等空间结构参数，并对邻苯二甲酸二辛酯分子在400～3500 cm －1区间的振动谱做了指认。报道了常用塑化剂邻苯二甲酸二辛酯的拉曼光谱研究工作。这些工作将有助于拉曼光谱技术在食品检测领域的研究和应用。
근궤년，국내유관소화제적식품안전사건빈발，박절수구가강대우식품중소화제적검측연구공작。린분이갑산이신지시소화제적일충。이론계산화실험측량료린분이갑산이신지적랍만광보。이용밀도범함이론DFT（B3LYP）적삼삼수혼합방법대기진행료공간결구우화；연후분별용（Hartree-Fock）HF／3-21G화DFT／3-21G량충산법계산료타적랍만광보화홍외광보，급출료광보강도도。실험측량료분석순급린분이갑산이신지적랍만광보，병화이론계산결과진행료대비，현시료흔호적일치성，여차동시유우계산방법적불동，종도중가이간출Gaussian계산적 HF화DFT산법무론시봉적위치환시상대강도등도균존재차별。환급출료상용소화제린분이갑산이신지적각개건장、건각등공간결구삼수，병대린분이갑산이신지분자재400～3500 cm －1구간적진동보주료지인。보도료상용소화제린분이갑산이신지적랍만광보연구공작。저사공작장유조우랍만광보기술재식품검측영역적연구화응용。
In recent years ,with frequent domestic food safety incidents related to the plasticizing agent ,the detection of plastici-zers in food research becomes increasingly urgent .DEHP is one of the plasticizer .In the present paper ,theoretical Raman spec-trum and experimental Raman spectrum of DEHP were given .DEHP molecular structure was optimized by DFT (B3LYP) meth-od .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 agree-ments 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 .