title: Stable transition metal complexes of an all-metal antiaromatic molecule (Al4Li4): role of complexations.
abstract: We propose for the first time a few examples of stable transition metal complexes of an all-metal antiaromatic molecule Al4Li4. We demonstrate that these all-metal species can be stabilized by complexation with 3d transition metals very similar to their organic counterpart, C4H4. Complexation to transition metal ions reduces the frontier orbital energies and introduces aromatic charactersitics. We consider a series of such complexes: [eta4-(Al4Li4)-Fe(CO)3, eta2,sigma2-(Al4Li4)-Ni, and (Al4Li4)2Ni] and compare and contrast their energetics with their organometallic counterparts. Fragmentation energy, orbital correlation energy analysis, and the nucleus-independent chemical shift (NICS) values support the complexation-induced stabilities in these systems.
authors.affiliation: Theoretical Sciences Unit and Chemistry and Physics of Materials Unit, Jawaharlal Nehru Center for Advanced Scientific Research, Jakkur Campus, Bangalore 560 064, India.
authors.forename: Ayan
authors.initials: A
authors.lastname: Datta
authors.forename: Swapan K
authors.initials: SK
authors.lastname: Pati