【摘要】 采用定域分子轨道（ＬＭＯ）理论研究了异构化反应ＣＮＦ→ＦＣＮ的反应机理。反应的能量过渡态（ＴＳ）是在６－３１Ｇ基组下用Ｐｏｗｅｌｌ方法优化得到的。结果表明体系中的孤对电子对于反应的进行起着重要的桥梁作用。更多还原

【Abstract】 The localized molecular orbital theory is used to study the reaction mechanism of the isomerization reaction: CNF→FCN. The energy transition state(TS)of the reaction is obtained by Powell’s method with 6-31G basis set. The localized molecular orbitals during the reaction are obtianed using Boys localization method. Some properties of these localized orbitals, such as orbital types, orbital energies, Mulliken populations and orbital centroids, are calculated.From these results the change of the bond behavior of the system during the reaction is discussed. The results show that the lone pair electrons of the system play an important role in the reaction.更多还原