Key Laboratory for Colloid & Interface Chemistry of Education Ministry, Department of Chemistry, Shandong University, 250100 Jinan, China.
Chemosphere. 2011 Oct;85(3):412-7. doi: 10.1016/j.chemosphere.2011.07.067. Epub 2011 Aug 27.
Though polychlorinated biphenyls (PCBs) have distributed as threats in the environment to human beings for several decades, monitoring of trace level PCBs in-field is still a challenge. As a potential method for monitoring PCBs at trace levels, Raman spectroscopy has been used to detect several PCBs in the laboratory. To facilitate the development of rapid detection of PCBs by Raman spectroscopy, it is essential to investigate the Raman spectra of all PCB congeners. Herein, the stable configurations and vibrational spectra of all the PCB congeners were calculated by Gaussian 03 program package. Based on molecular symmetry, PCBs are classified into seven groups. The structural features and the normal vibration modes for each group are discussed. Taking the C(2)-2 group as an example, the wavenumber ranges of the various normal vibration modes in the Raman spectra of PCBs were analyzed. The accuracy of calculated results was verified by experimental Raman spectra of PCB77 standard. This study can elucidate further information to promote the development of Raman spectroscopy in environmental monitoring.
尽管多氯联苯（PCBs）在环境中作为威胁已存在数十年，但对痕量水平 PCB 的现场监测仍然是一个挑战。拉曼光谱作为痕量 PCB 监测的一种潜在方法，已被用于实验室中检测几种 PCB。为了促进拉曼光谱对 PCB 的快速检测，研究所有 PCB 同系物的拉曼光谱至关重要。在此，通过 Gaussian 03 程序包计算了所有 PCB 同系物的稳定构型和振动光谱。根据分子对称性，将 PCB 分为七组。讨论了每组的结构特征和正则振动模式。以 C(2)-2 组为例，分析了 PCB 拉曼光谱中各种正则振动模式的波数范围。通过 PCB77 标准的实验拉曼光谱验证了计算结果的准确性。本研究可以进一步阐明信息，以促进拉曼光谱在环境监测中的发展。
