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题名: Vibrational spectroscopic identification of isoprene, pinenes and their mixture
作者: An, Pan1, 2; Yuan, Cheng-Qian1; Liu, Xian-Hu1; Xiao, De-Bao2, 3; Luo, Zhi-Xun1
关键词: Organic aerosol ; Raman ; IR ; Isoprene ; Terpenoids ; Pinenes
刊名: CHINESE CHEMICAL LETTERS
发表日期: 2016-04-01
卷: 27, 期:4, 页:527-534
收录类别: SCI
英文摘要: Here we show a study of vibrational spectroscopic identification of a few typical organic compounds which are known as the main sources of organic aerosols (OAs) particle matter in air pollution. Raman and IR spectra of isoprene, terpenoids, pinenes and their mixture are meticulously examined, showing distinguishable intrinsic vibrational spectroscopic fingerprints for these chemicals, respectively. As a reference, first-principles calculations of Raman and infrared activities are also conducted. It is interestingly found that, the experimental spectra are peak-to-peak consistent with the DFT (Density Functional Theory)-calculated vibrational activities. Also found is that, in a certain case such as for beta-pinene, a dimer model, rather than an isolated single molecular model, reproduces the experimental results, indicating unneglected intermolecular interactions. Starting with this study, we are endeavoring to advocate a database of Raman/IR fingerprint spectra for OA haze identification. (C) 2016 Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences. Published by Elsevier B.V. All rights reserved.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/36039
Appears in Collections:分子动态与稳态结构实验室_期刊论文

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作者单位: 1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, BNLMS, Beijing 100190, Peoples R China
2.Yanshan Univ, Sch Environm & Chem Engn, Qinhuangdao 066004, Peoples R China
3.Nanjing Univ Technol, IAM, Nanjing 210046, Jiangsu, Peoples R China
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