类氮烯HNLiF构型和异构化反应理论研究  

Theoretical Study of the Structure and Isomerization of Lithiofluoronitrenoid HNLiF

作　　者：孙华斌 王修德 刘成卜[2] 邓从豪[2] 

机构地区：[1]济南军区军事医学研究所,济南250014 [2]山东大学理论化学研究室,济南250100

出　　处：《化学学报》1997年第3期250-253,共4页Acta Chimica Sinica

基　　金：国家自然科学基金资助项目

摘　　要：本文在量子化学从头算水平上,用RHF/3-21G方法和梯度解析技术研究了类氮烯HNLiF势能面的主要特征,得到三种平衡几何构型和两个异构化反应过渡态构型.平衡构型的能量按三元环构型、σ构型和p构型的顺序递增.三元环构型为类氮烯的主要存在形式.文中分析了各构型特点并给出其电荷分布和前线轨道,为用类氮烯合成含氮化合物提供了理论依据.The main characters of the potential energy surface of nitrenoid HNLiF have been studied using RHF/3 - 21G gradient method. Three equilibrium states and two isomerization transition states were optimized. Energies of the equilibrium structures are in the order of 3 -membered ring species < σ- complex< p - complex. The 3 - membered ring species is predicted to be the form in which NHLiF exsists and takes part in reactions. The reaction energies,Mulliken populations and frontier molecular orbitals of various species are also given.

关 键 词：类氮烯 三元环构型 异构化 双自由基 氮烯 

分 类 号：O613.61[理学—无机化学]