稀有气体原子插入炔烃中C-H键的理论研究  

Theoretical Investigation of Rare-gas Atom Inserting into C—H Bond

作　　者：王西熙[1] 杨丽娟[1] 孟令鹏[2] 孙玮[3] 

机构地区：[1]华北电力大学环境科学与工程学院,河北保定071003 [2]河北师范大学计算量子化学研究所,河北石家庄050024 [3]华北电力大学成人教育学院,河北保定071003

出　　处：《河北师范大学学报（自然科学版）》2012年第6期607-612,共6页Journal of Hebei Normal University：Natural Science

基　　金：国家自然科学基金(20771033);河北省自然科学基金(B2010000371);华北电力大学中央高校基本科研业务费专项资金(11ML64)

摘　　要：采用B3LYP方法在6-311++G**基组(Ar,Kr,Xe采用DZVP全电子基组)水平上对稀有气体原子X(X=Ar,Kr,Xe)插入乙炔(C2H2)、丙炔(C3H4)、丁二炔(C4H2)中的C—H键进行了量子化学理论研究.优化得到了9种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367.83～604.65kJ/mol.电子密度拓扑研究表明:新形成H—X和X—C化学键的键鞍点处的电子密度与相应的正常氢键的相当,因此引入X原子后的化合物的稳定性较差;C—H键插入X原子后,激活了乙炔、丙炔、丁二炔官能团上的反应活性.Rare-gas containing compounds from X（X=Ar,Kr,Xe） inserting into C—H bond of acetylene,propyne and butadiyne were investigated at B3LYP / 6-311＋＋G（d,p）（DZVP full electronic basis sets for Ar,Kr and Xe） level by using quantum chemistry methods.Nine stable rare-gas containing compounds were optimized.The relative energies of these stable rare-gas containing compounds are increased by 367.83～604.65kJ / mol,so it can be predicted that the products are of low thermo stability.The electron density topological studies show that the electron density at the bond critical points of the new forming H — X bond and C — X bond is as great as that of a normal hydrogen bond,the reaction activity of acetylene,propyne and butadiyne are reinforced.

关 键 词：含稀有气体的化合物 几何构型 电子密度拓扑 反应活性 

分 类 号：O41[理学—理论物理]