中文摘要：

采用B3LYP方法在6-311＋＋G＊＊基组（Ar,Kr,Xe采用DZVP基组）水平上对稀有气体原子X（X=Ar,Kr,Xe）插入咪唑、吡咯、吡唑中的N—H键进行了量子化学理论研究.优化得到了9种稳定的含稀有气体原子的化合物;插入稀有气体原子后体系的能量升高了398.11~815.02 kJ/mol,且新形成的H—X键强度与正常氢键相当,X—N化学键强度比正常氢键略弱,因此引入X原子后的产物热稳定性较差.电子密度拓扑研究表明：N—H键插入X原子后,激活了咪唑、吡咯、吡唑杂环官能团上的反应活性.

英文摘要：

Rare-gas containing compounds from X（X=Ar,Kr,Xe） inserting into N—H bond of imidazole,pyrrole,pyrazole were investigated at B3LYP/6-311＋＋G（d,p）（DZVP basis sets for Ar,Kr and Xe） level.9 stable rare-gas containing compounds were optimized.The relative energies of 9 stable rare-gas containing compounds are increased by 398.11～815.02 kJ/mol.The new forming H—X bond is as strong as a normal hydrogen bond and N—X bond is something weaker than a normal hydrogen bond,so the products are of low thermostability.The electron density topological studies show that the reaction activity of imidazole,pyrrolea and pyrazole rings are reinforced.