| 苯并[a]芘的拉曼光谱计算及分析 |
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| 引用本文： | 韩颖,郭明,魏艳玲,郭沫然,蔡红星.苯并[a]芘的拉曼光谱计算及分析[J].吉林化工学院学报,2012(7):9-12. |
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| 作者姓名： | 韩颖 郭明 魏艳玲 郭沫然 蔡红星 |
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| 作者单位： | [1]长春理工大学光电信息学院,吉林长春130012 [2]吉林工程技术师范学院,吉林长春130052 [3]长春理工大学国际纳米光子学与生物光子联合研究中心,吉林长春130022 |
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| 摘 要： | 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.
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| 关 键 词： | 苯并[a]芘 拉曼光谱 密度泛函 谱指认 |
Calculation and Analysis for Raman Spectroscopy of Benzo [ a ] pyrene |
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| HAN Ying,GUO Ming,WEI Yan-ling,GUO Mo-ran,CAI Hong-xing.Calculation and Analysis for Raman Spectroscopy of Benzo [ a ] pyrene[J].Journal of Jilin Institute of Chemical Technology,2012(7):9-12. |
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| Authors: | HAN Ying GUO Ming WEI Yan-ling GUO Mo-ran CAI Hong-xing |
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| Affiliation: | 1. College of optical and electronical information, Chanchun University of Science and Technology, Changchun City 130012, China; 2. Jilin Teachers＇ Institute of Engineering＆Technology, Changchun City 130052, China; 3. International Joint Research Center for Nanophotonics and biophotonics, CUST, Jilin, China, ILPB, and UB, USA, Changchun City130022, China) |
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| Abstract: | Benzoa]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 benzoa] 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 Benzoa]pyrene. |
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| Keywords: | benzo[a]pyrene raman spectroscopy density functional theory spectral |
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