Acta Chimica Sinica ›› 1997, Vol. 55 ›› Issue (3): 250-253. Previous Articles     Next Articles

Original Articles

类氮烯HNLiF构型和异构化反应理论研究

孙华斌;王修德;刘成卜;邓从豪   

  1. 济南军区军事医学研究所;山东大学理论化学研究室
  • 发布日期:1997-03-15

Theoretical study of the structure and isomerization of lithiofluoronitrenoid HNLiF

SUN HUABIN;WANG XIUDE;LIU CHENGBU;DENG CONGHAO   

  • Published:1997-03-15

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. Energy of the equilibrium structures are in the order of 3-membered ring species <σ-complex

Key words: QUANTUM CHEMISTRY, AB INITIO CALCULATION, IMIDOGEN, ISOMERIZATION

CLC Number: