首页|Protonating metal-metal bonds: Changing the metal-metal interaction from bonding, to nonbonding, and to antibonding
Protonating metal-metal bonds: Changing the metal-metal interaction from bonding, to nonbonding, and to antibonding
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NSTL
Elsevier
Density functional theory (DFT) has been used to determine the geometric and electronic structure of the series [cis-{(eta(5)-C5H3)(2)(CMe2)(2)}-Ru-2(CO)(4)(mu-H)(n)](n+) (n = 0, 1, 2) and their di-tert-butyl-bipyridine (bipy) analogs ((CO)(2) = bipy). The results have been analyzed by using natural bond orbitals (NBO) and quantum theory of atoms in molecules (QTAIM). This series provide a thorough description of the changes in the bonding that occur as the Ru-Ru bond in the n = 0 complexes is first protonated to form the 18-electron hydrogen bridged com-plexes, which each has a 3-center/2-electron Ru-H-Ru bond but not a direct Ru-Ru bond, and then protonated again to form dibridged complexes, which have two 3-center/2-electron Ru-H-Ru bonds and even without a direct Ru-Ru bond have an electron count of 19 electrons, which is compensated by having one more antibonding than bonding Ru-Ru molecular orbitals.
Density functionalAtoms in moleculesNatural bond orbitalsRuthenium dimersMOLECULAR-ORBITAL METHODSELECTRONIC-STRUCTURECRYSTAL-STRUCTUREBASIS-SETCOMPLEXES
NSTL
Elsevier
