Abstract：
: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.
journal_name
Chemospherejournal_title
Chemosphereauthors
Lai Y,Pan W,Ni S,Zhang D,Zhan Jdoi
10.1016/j.chemosphere.2011.07.067subject
Has Abstractpub_date
2011-10-01 00:00:00pages
412-7issue
3eissn
0045-6535issn
1879-1298pii
S0045-6535(11)00938-6journal_volume
85pub_type
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