Stabilization of Linear C₃ by Two Donor Ligands: A Theoretical Study of L-C₃ -L (L=PPh₃ , NHC^Me , cAAC^Me )*.

ABSTRACT: Quantum chemical studies using density functional theory and ab initio methods have been carried out for the molecules L-C₃ -L with L=PPh₃ (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 C₃ 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 C₃ fragment. The bond dissociation energies of the ligands have the order 1<2<3. The bonding analysis using charge and energy decompo

SUBMITTER: Gorantla SMNVT 

PROVIDER: S-EPMC7702110 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature