Quantum chemical approaches to the explanation of differences in NO-donor activity of iron-sulfur nitrosyl complexes

N. S. Emel'yanova, O. Kh Poleshchuk, N. A. Sanina, K. V. Bozhenko, S. M. Aldoshin

    Research output: Contribution to journalArticle

    Abstract

    The geometries and electronic structures of ironsulfur nitrosyl complexes with aza heterocyclic thiols with μ-SCN bridging ligands, [Fe 2(SCN4Ph)2(NO)4] (1) and [Fe 2(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 differ ences in their NOdonor activities. Chemical bonding in the complexes was analyzed using the NBO approach, according to Mulliken, and using the Voronoi scheme. NBO analysis of com plex 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.

    Original languageEnglish
    Pages (from-to)37-42
    Number of pages6
    JournalRussian Chemical Bulletin
    Volume63
    Issue number1
    DOIs
    Publication statusPublished - 2014

    Keywords

    • And B3LYP functionals
    • BP86
    • Density functional theory
    • Iron-sulfur nitrosyl complexes
    • NBO method
    • NO-donor activity
    • OPBE
    • TPSS
    • Voronoi scheme
    • Wiberg index

    ASJC Scopus subject areas

    • Chemistry(all)

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