标题：Theoretical evaluation of the configurations and Raman spectra of 209 polychlorinated biphenyl congeners
作者：Yongchao Lai;Wenxiao Pan;Shouqing Ni;Dongju Zhang;Jinhua Zhan
作者机构：[Lai, Y] Key Laboratory for Colloid and Interface Chemistry of Education Ministry, Department of Chemistry, Shandong University, 250100 Jinan, China;[ 更多
通讯作者地址：[Zhan, JH]Shandong Univ, Dept Chem, Key Lab Colloid & Interface Chem, Educ Minist, Jinan 250100, Peoples R China.
来源：Chemosphere: Environmental toxicology and risk assessment
关键词：PCBs;configurations;raman spectra;molecular symmetry;normal modes;vibrational spectra
摘要：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.