Abstract
The geometries and electronic structures of iron-sulfur nitrosyl complexes with azaheterocyclic thiols with μ-SCN bridging ligands, [Fe2(SCN4Ph)2(NO)4] (1) and [Fe2(SCN4Me)2(NO)4] (2), were calculated within the framework of the density functional theory (DFT) with the BP86, TPSS, B3LYP, and OPBE functionals in order to explain differences in their NO-donor activities. Chemical bonding in the complexes was analyzed using the NBO approach, according to Mulliken, and using the Voronoi scheme. NBO analysis of complex 1 revealed a strong interaction between orbitals of the lone electron pairs of the Fe atom and the antibonding orbitals of the Fe-N bond which leads to strengthening of the Fe-NO bond. In complex 2, the Fe-NO bond is more polar than in complex 1.
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