期刊信息
- 刊名： 河北师范大学学报（自然科学版）Journal of Hebei Normal University (Natural Science)
- 主办： 河北师范大学
- ISSN： 1000-5854
- CN： 13-1061/N
- 中国科技核心期刊
- 中国期刊方阵入选期刊
- 中国高校优秀科技期刊
- 华北优秀期刊
- 河北省优秀科技期刊
稀有气体原子插入炔烃中C-H键的理论研究
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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 -
DOI：
Theoretical Investigation of Rare-gas Atom Inserting into C—H
摘要/Abstract
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.