THEORETICAL-STUDY OF THE STRUCTURE AND IS OMERIZATION OF LITHIOFLUORONITRENOID HNLIF

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. Energie s of the equilibrium structures are in the order of 3-membered ring sp ecies<sigma-complex<p-complex. The 3-membered ring species is predicte d to be the form in which NHLiF exsists and takes part in reactions. T he reaction energies, Mulliken populations and frontier molecular orbi tals of various species are also given.