Structural and Electronic Complexities of a Sulfur-Bridged Di-Iron Complex Composed of Mono- and Di-Nitrosyl Units.

The frontier molecular orbitals are frequently thought of as constructs that define modifications in the valence electron occupations upon reduction; however, there may be significant rearrangement in the orbital structure, in part arising from the geometric changes, for example, the Fe···Fe distances and the ∠Fe‐N‐O bond angle.

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