THE RADICAL-ANIONS OF THIOXOPHOSPHANE H-P=S AND ITS TAUTOMER THIOHYDROXYPHOSPHINIDENE H-S-P - AN AB-INITIO STUDY-ALPHA

An ab initio study was made of the radical anions of thioxophosphane ( H-P=S) and thiohydroxyphosphinidene (H-S-P). Geometries were optimized at the UHF/3-21G, UHF/6-31G**, UHF/6-31++G** and UMP2/631++G** level s of theory. Furthermore, the transition state between [H-P-S].- and [ H-S-P].- was determined. The calculations show that [H-P-S].- is more stable than [H-S-P].-, with a significant barrier to isomerization. Th e opposite order of stability for the corresponding cations has been f ound previously.