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Quantum chemical studies using density functional theory and ab initio methods have been carried out for the molecules L‐C 3 ‐L with L=PPh 3  ( 1 ), NHC Me  ( 2 , NHC=N‐heterocyclic carbene), and cAAC Me  ( 3 , cAAC=cyclic (alkyl)(amino) carbene). The calculations predict that  1  and  2  have equilibrium geometries where the ligands are bonded with rather acute bonding angles at the linear C 3  moiety. The phosphine adduct  1  has a synclinal ( gauche ) conformation whereas  2  exhibits a  trans  conformation of the ligands. In contrast, the compound  3  possesses a nearly linear arrangement of the carbene ligands at the C 3  fragment. The bond dissociation energies of the ligands have the order  1 < 2 < 3 . The bonding analysis using charge and energy decomposition methods suggests that  3  is best described as a cumulene with electron‐sharing double bonds between neutral fragments (cAAC Me ) 2  and C 3  in the respective electronic quintet state yielding (cAAC Me )=C 3 =(cAAC Me ). In contrast,  1  and  2  possess electron‐sharing and dative bonds between positively charged ligands [(PPh 3 ) 2 ] +  or [(NHC Me ) 2 ] +  and negatively charged [C 3 ] −  fragments in the respective doublet state.

Stabilization of Linear C 3 by Two Donor Ligands: A Theoretical Study of L‐C 3 ‐L (L=PPh 3 , NHC Me , cAAC Me ) **