The pseudohalides MNCO, MNCS, and MN3 (M = Li, BeH, BH2, Na, MgH, A1H2) were investigated by ab initio calculations, and a new isomer with a four-membered planar cyclic structure was found. The stabilities and isomerization barriers were calculated for these molecules. Three of them, NaNCS, LiNCS, and NaN3, are possible candidates for future experimental investigations.
ASJC Scopus subject areas
- Colloid and Surface Chemistry