Vibrational spectroscopic identification of isoprene, pinenes and their mixture

• Published in: Chinese chemical letters Vol. 27; no. 4; pp. 527 - 534
• Main Authors: An, Pan, Yuan, Cheng-Qian, Liu, Xian-Hu, Xiao, De-Bao, Luo, Zhi-Xun
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.04.2016
• Subjects: Isoprene; Organic aerosol; Pinenes; Raman; Terpenoids; 光谱识别; 密度泛函理论; 异戊二烯; 拉曼光谱; 振动光谱; 混合物; 第一原理计算; 蒎烯; Organic aerosol; Pinenes; IR; Raman; Terpenoids; Isoprene
• ISSN: 1001-8417; 1878-5964
• DOI: 10.1016/j.cclet.2016.01.036

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.