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| Vibrational spectroscopic identification of isoprene, pinenes and their mixture |
| Pan Ana,b, Cheng-Qian Yuana, Xian-Hu Liua, De-Bao Xiaob,c, Zhi-Xun Luoa |
a Beijing National Laboratory for Molecular Sciences(BNLMS), State Key Laboratory for Structural Chemistry of Unstable and Stable Species, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, China;
b School of Environmental and Chemical Engineering, Yanshan University, Qinhuangdao 066004, China;
c Institute of Advanced Materials(IAM), Nanjing Technology University, Nanjing 210046, China |
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Abstract 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 β-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.
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Received: 07 December 2015
Published: 01 February 2016
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| Fund:This work is supported by Young Professionals Program in Institute of Chemistry, Chinese Academy of Sciences (No. Y3297B1261). Also we thank the national Thousand Youth Talents Program and financial support from CAS project (Nos. Y31M0112C1 and Y5294512C1). |
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Corresponding Authors:
De-Bao Xiao, Zhi-Xun Luo
E-mail: debao.xiao@ysu.edu.cn;zxluo@iccas.ac.cn
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