Vibrational spectroscopic identification of isoprene, pinenes and their mixture

作     者：Pan An Cheng-Qian Yuan Xian-Hu Liu De-Bao Xiao Zhi-Xun Luo 

作者机构：Beijing National Laboratory for Molecular Sciences (BNLMS) State Key Laboratory for Structural Chemistry of Unstable and Stable SpeciesInstitute of Chemistry Chinese Academy of Sciences Beijing 100190 China School of Environmental and Chemical Engineering Yanshan University Qinhuangdao 066004 China Institute of Advanced Materials (IAM) Nanjing Technology University Nanjing 210046 China 

出 版 物：《Chinese Chemical Letters》 (中国化学快报（英文版）)

年 卷 期：2016年第27卷第4期

页      面：527-534页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070602[理学-大气物理学与大气环境] 070302[理学-分析化学] 0706[理学-大气科学] 0703[理学-化学] 

基　　金：supported by Young Professionals Program in Institute of Chemistry,Chinese Academy of Sciences (No. Y3297B1261) financial support from CAS project (Nos. Y31M0112C1 and Y5294512C1) 

主　　题：Organic aerosol Raman IR Isoprene Terpenoids Pinenes 

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 bpinene, 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.