煤焦油的拉曼光谱表征和组分识别.pdfVIP

第43卷 第5期 燃摇 料摇 化摇 学摇 学摇 报 Vol.43 No.5 2015年5月 Journal of Fuel Chemistry and Technology May2015 文章编号:0253鄄2409(2015)05鄄0530鄄07 煤焦油的拉曼光谱表征和组分识别 1 1 1 2 1 1 1 余立旺 ,尤静林 ,王媛媛 ,LU Li鄄ming ,解迎芳 ,柳晓飞 ,伏摇 清 (1.上海大学 省部共建高品质特殊钢冶金与制备国家重点实验室,上海摇 200072; 2.CSIRO Process Science and Engineering,Kenmore,QLD4069,Australia) 摘摇 要:用355nm激光作为激发光源检测了煤焦油常温拉曼光谱;应用两种量子化学计算程序(Gaussian鄄DFT和ADF)模拟 了占总量1%以上的15种煤焦油组分的拉曼光谱,模拟结果与实验光谱能较好匹配,并对振动模式进行了归属分析。 研究表 -1 明,煤焦油组分主要由共轭六元环构成,其拉曼光谱特征谱带主要在1660、1420 和1265cm 附近,当共轭六元环成链式结构 -1 -1 时,1420cm 谱带特征明显;五元环嵌入共轭六元环链式结构会导致其拉曼光谱在1265和1660cm 谱带相对强度增大;五 元环、杂原子基团和甲基侧链依附在共轭六元环上,则对组分的拉曼光谱影响不显著。 关键词:拉曼光谱;煤焦油;量子化学计算 中图分类号:O657.37摇 摇 文献标识码:A Characterization of coal tar and components identification by Raman spectroscopy 1 1 1 2 1 1 1 YU Li鄄wang ,YOU Jing鄄lin ,WANG Yuan鄄yuan ,LU Li鄄ming ,XIE Ying鄄fang ,LIU Xiao鄄fei ,FU Qing (1.ShanghaiKey Laboratory of Advanced Special Steel,Shanghai University,Shanghai摇 200072,China; 2.CSIROProcess Science and Engineering,Kenmore,QLD4069,Australia) Abstract: Raman spectrum of coal tar was measured by using 355 nm laser at ambient temperature. Simultaneously,Raman spectra of 15 components which each weighted more than 1% in coal tar were also simulated. The calculated resultsare in good agreement with the experimental onesand the vibrations of Raman spectra of coal tarareassigned. Theresultsindicatethatthemos