Journal of the American Chemical Society, Vol.116, No.14, 6303-6306, 1994
The Structure of Pseudohalides - The Existence of a New Isomer
The pseudohalides MNCO, MNCS, and MN(3) (M = Li, BeH, BH2, Na, MgH, AlH2) 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.
Keywords:CORRELATED MOLECULAR CALCULATIONS;GAUSSIAN-BASIS SETS;PHOTOELECTRON-SPECTROSCOPY;EQUILIBRIUM STRUCTURE;CHNO ISOMERS;ABINITIO;ATOMS;ENERGIES;BORON;IONS