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Crystal and electronic structure of a hexacarbonyldiiron cluster tethered to naphthalene‐2‐thiolate ligands
Author(s) -
Mebi Charles,
Gerasimchuk Nikolay,
Labrecque Jordan
Publication year - 2018
Publication title -
acta crystallographica section c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.304
H-Index - 17
ISSN - 2053-2296
DOI - 10.1107/s2053229618000712
Subject(s) - naphthalene , crystallography , moiety , chemistry , intermolecular force , molecule , stacking , acetonitrile , cluster (spacecraft) , crystal structure , covalent bond , electronic structure , stereochemistry , computational chemistry , organic chemistry , computer science , programming language
The structure of the previously reported complex bis(μ‐naphthalene‐2‐thiolato‐κ 2 S : S )bis(tricarbonyliron)( Fe — Fe ), [Fe 2 (C 10 H 7 S) 2 (CO) 6 ], has been characterized by X‐ray diffraction. In the solid state, the dinuclear complex adopts a butterfly‐like shape, with an equatorial–axial spatial orientation of the naphthalene groups covalently coupled to the [S 2 Fe 2 (CO) 6 ] unit. The asymmetric unit contains three independent [(μ‐naphthalene‐2‐thiolato) 2 Fe 2 (CO) 6 ] molecules. These molecules show intermolecular π–π stacking interactions between the naphthalene rings, which was confirmed by Hirshfield surface analysis. The electronic spectrum of the complex recorded in acetonitrile shows a band centered at 350 nm (ϵ = 4.6 × 10 3 M −1 cm −1 ) and tailing into the visible region. This absorption can be attributed to a π→π* electronic transition within the naphthalene moiety and a metal‐based d → d transition.