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...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.展开更多
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)
文摘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.
