Abstract
The band structure of bis(glyoximato)pyrazine—iron (1) has been studied in the crystal orbital (CO) formalism as derived in the tight-binding approximation. The computational framework is a semi-empirical INDO model. Two polymer geometries have been studied: one with long (2.1 Å) Fe—pyrazine distances and one with short (1.8 Å) axial bonds. Both types of one-dimensional materials are insulators, the forbidden band gap exceeds 6.5 eV. The highest filled bands of the unoxidized polymers are glyoximato lone-pair and π functions: Fe 3d bands are predicted 1.5–2.0 eV below the valence band of the transition-metal stack. For partially oxidized modifications of 1 trapped valences and localized Fe3+ holestates are expected. The INDO CO results are compared with available experimental data and with extended Hückel CO calculations on topologically related transition-metal polymers.
Published Version
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