Abstract
The band structure of a bis(oxalato)platinate, Mg 0.82Pt(C 2O 4) 2·5.3H 2O (MgDOP), has been analyzed by using extended Hückel calculations within the tight-binding approximation. Results obtained on a sequence of three Pt(C 2O 4) 2 −2 groups indicate that the preferred conformation involves rotations of 60° between adjacent groups. The resulting staircase arrangement is in agreement with experiment. For partial oxidation states (from 0.1e to 0.6e) the total energy per unit cell was evaluated for different metal-metal distances r Pt-Pt. Initial increase in degree of partial oxidation results in reduction of r Pt-Pt to ∼ 2.8 A ̊ , but futh further increase r Pt-Pt increases again. A partial oxidation x = 0.35e for Pt was calculated for r Pt-Pt = 2.845 Å, the experimentally observed value.
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