In silico quest for stable phosphastannaallenes

A computational study at different levels of theory was performed for the not yet synthesized phosphastannaallenes >Sn C P– in order to evaluate the strength of the Sn C bond, the main postulated factor to stabilize such species, and the geometry in R 2 Sn C PR derivatives. The influence of the substituents with various electronic effects (H, Me, Ph, F, Cl, OMe, SiMe 3 ) at the Sn or P atoms of the Sn C P unit on the Sn C bond order was evaluated in the quest for a substituent that would stabilize the phosphastannaallenic unit. P C bond orders have also been calculated.