A computational study of structure, bonding, and aggregation of N–Lithioaziridine

Abstract

Semiempirical, ab initio, and density functional methods were used to determine the aggregation states of unsolvated and solvated N–lithioaziridine. Among the aggregated forms studied, the computational results suggest that in the absence of solvating ligands, N–lithioaziridine will exist primarily as a mixture of trimers and tetramers. The THF solvated lithioaziridines favored a tetrameric state whereas the HMPA and TMEDA solvated forms favored lower aggregation states.