中文摘要：

根据煤中吡咯五元环与其他杂环结合形式的不同,选择五种典型的吡咯型氮杂环结构作为考察对象,利用量子化学计算方法对吡咯型氮杂环及其热解中间产物中各键的Mayer键级进行了计算。通过对比Mayer键级的相对大小对分子结构中最易发生断裂的键进行判断,进而分析了吡咯型氮热解时NH3和HCN的生成机理。通过计算结果表明,热解时吡咯型氮以-NH和-NH2自由基的形式逸出,并主要转化为NH3;氮的逸出过程因吡咯环与芳环结合方式的不同而存在差异。为验证计算结果,利用滴落式高频炉热解装置对吡咯和咔唑两种模型化合物进行了快速热解实验。结果表明,吡咯和咔唑热解时NH3和HCN均有生成,NH3是主要的含氮气体污染物。计算所得的结论在一定程度上得到了实验结果的支持。

英文摘要：

5 typical pyrrolic-nitrogen compounds were chosen as the investigating objects according to the different pyrrole cycle combination forms with other heterocycles in coal.The Mayer bond orders of these 5 pyrrolic-nitrogen compunds and their intermediate pyrolysis products were calculated.By comparing the Mayer bond orders,the bonds cracking during pyrolysis were deduced,and NH3 and HCN formation mechanisms during pyrrolic-N pyrolysis were analyzed consequently.The results show that the pyrrolic-nitrogen is released in-NH and-NH2 free radicals,which mainly form NH3.The diversity of pyrrole cycles combination forms with other cycles can lead to the variety of nitrogen release processes.To verify the conclusions from calculation,the rapid pyrolysis of pyrrolic-N model compounds pyrrole and carbazole was carried out in a drop style high frequency furnace.The experiment results show that both NH3 and HCN are formed during pyrolysis of pyrrole and carbazole,but NH3 is the main nitrogen containing gaseous product.The conclusions deduced from calculation can get some supports from the experiment results.