Abinitio study of Arduengo-type group 13 carbene analogues

Abstract

An abinitio study on anions [L_HE]^- (L_H=1,4-diaza-buta-1,3-diene, E=B, Al) and the corresponding neutral radicals L_HE has been carried out. Both [L_HB]^- [1(B)] and [L_HAl]^- [1(Al)] are predicted to be thermodynamically and kinetically stable species. However, the rearrangement to the isomeric amides 4(B) and 4(Al) is endothermic only for 1(Al). This and a better stabilized lone pair appear to make 1(Al) the more promising preparative target.