Abinitio study of Arduengo-type group 13 carbene analogues
Abstract
An abinitio study on anions [LHE]- (LH=1,4-diaza-buta-1,3-diene, E=B, Al) and the corresponding neutral radicals LHE has been carried out. Both [LHB]- [1(B)] and [LHAl]- [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.