CAJ | 학술논문

苯并[a]芘（benzopynene）是地沟油的成分之一,被国际癌症研究机构列为第一类致癌物质.本文首先给出了苯并[a]芘分子的结构图,并用密度泛函（DFT）算法对其进行了空间结构优化;用Hartree-Fock（HF）算法基于3-21G基组计算了它的拉曼光谱,给出光谱强度图;还对苯并[a]芘分子在1 000～3 500 cm-1区间的振动谱带做了指认.这些工作对苯并[a]芘的检测研究奠定了一定的理论基础.
분병[a]비（benzopynene）시지구유적성분지일,피국제암증연구궤구렬위제일류치암물질.본문수선급출료분병[a]비분자적결구도,병용밀도범함（DFT）산법대기진행료공간결구우화;용Hartree-Fock（HF）산법기우3-21G기조계산료타적랍만광보,급출광보강도도;환대분병[a]비분자재1 000～3 500 cm-1구간적진동보대주료지인.저사공작대분병[a]비적검측연구전정료일정적이론기출.
Benzo[a]pyrene is one of the ingredients of the waste oil which is listed as the first class of carcinogenic substances by The International Agency for Research on Cancer（IARC）.The structure chart of benzo [a] pyrene is provided and the spatial structure is optimized by density functional theory（DFT） method.Then the Raman spectroscopy is calculated based on 3-21G sets by Hartree-Fock（HF）,meanwhile,spectral intensity figure is given.Vibrational bands of benzo[a] pyrene in 1 000~3 500 cm-1 interval are identified.All of the efforts lay the foundations of the theoretical basis for the detection and research of Benzo[a]pyrene.