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- W2016709767 abstract "The extended Hückel method was employed to calculate electronic band structures in iridium carbonyl chloride chains in an attempt to elucidate their equilibrium geometry and partial oxidation. The unit cell energies thus calculated indicate that alternate Ir(CO)3Cl units are staggered relative to one another, with 50% positional disorder in the crystalline phase. Bound states are not possible in the Ir(CO)3Cl chain without partial oxidation of Ir, indicating that the repeat unit must be nonstoichiometric. A small amount of partial oxidation of Ir gives a bound state of the chain when the IrIr separation is set equal to 2.844 Å, in agreement with experimental observations." @default.
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- W2016709767 title "Band structures, geometry, and partial oxidation in iridium carbonyl chloride chains" @default.
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- W2016709767 doi "https://doi.org/10.1016/0379-6779(83)90184-4" @default.
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