Mononuclear piano-stool iron 2-ethynylbenzo[b]thiophene complex: crystal structure and reversible oxidation studied by spectro-electrochemical and DFT methods
Ou, Y.-P., Zhang, J., Kuang, D., Zhang, F., Yu, J., Zhu, X., Liu, S. H. and Hartl, F.
It is advisable to refer to the publisher's version if you intend to cite from this work. See Guidance on citing. To link to this item DOI: 10.1080/00958972.2016.1278434 Abstract/SummaryA mononuclear iron complex with 2-ethynylbenzo[b]thiophene C-coordinated to the (η5 -Cp*)(η2 -dppe)Fe ( Cp* = pentamethylcyclopentadienyl, dppe = 1,2-diphenylphosphinoethane) framework (1) was successfully prepared and characterized by 1H NMR, elemental analysis and single crystal X-ray diffraction. The redox behavior of complex 1 was investigated by voltammetric methods and anodic spectroelectrochemistry in the UV-vis-NIR-IR region and compared with reference complexes including 2-ferrocenylbenzo[b]thiophene (2) and the 2-ethynylpyridine derivative of 1. The spin density distribution along the linear molecular backbone in stable 1 + was analyzed by DFT (BLYP35) and TDDFT calculations of a truncated model complex. The combined experimental and theoretical results have revealed an important role of the ethynylene linker in determining the redox properties of this family of complexes and a sizable participation the 2-ethynylbenzo[b]thiophene framework in the largely iron-based anodic electron transfer
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