四元硼氮环成键的研究

A Study of Bonding on Four-Membered Boron-Nitrogen Rings

在４－３１Ｇ基组水平上，对四元硼氮环做了ＳＣＦ－ＭＯ从头算．根据计算结果，由原子的轨道集居以及σ和π电子的分布，讨论了硼原子与氮原子间的成键情况．结果表明，硼有形成多中心σ键的倾向，且环上π电子极化是指向硼的，同时，硼和氮原子上加氢有利于环的稳定．

At the 4-31G basis set level,SCF-MO ab initio calculations have been done for four-menmbered boronnitrogen rings. From calculated results, the stabilities of these rings, the bonding properties betweem boron and nitrogen atoms are discussed using orbital populations and σ-and π-electron distributions. It has been indicated that boron has the tendency to form multicenter σbond,π polarizations on rings point to boron atoms, and adding hydrogen atoms to boron or nitrogen will increase the stabilities of rings.