N-heterocyclic carbene-stabilized homoatomic lithium(0) complexes with

    Density functional theory calculations (B3LYP and B2PLYP-D2) have been utilized to design and characterize novel homoatomic lithium(0) organometallic complexes of the NHC → Li–Li ← NHC type (NHC = Nheterocyclic carbenes). The computed Li–Li bond length and energy are consistent with those experimentally observed for Li2(g). These and other structural and energetic data suggest that such organolithium compounds should be viable targets for synthesis. These compounds would represent a new class of molecular “allotropes” and could have novel reactivities.