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Issue 11, 2009
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Synthesis, crystal structure, and characterization of charge-transfer salt: (BEDT-TTF)5[Fe(C2O4)3]·(H2O)2·CH2Cl2 (BEDT-TTF = bis(ethylenedithio)tetrathiafulvalene)

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Abstract

The synthesis, crystal structure, Raman spectra, XP spectra, conductivity and magnetism of a charge-transfer salt of BEDT-TTF and oxalato-metalate: (BEDT-TTF)5Fe(C2O4)3(H2O)2CH2Cl2 (1) are described and interpreted. Electrochemical oxidation of neutral BEDT-TTF in the presence of (Et4N)3Fe(C2O4)3 in CH2Cl2 solution yields crystals of 1. 1 crystallizes in triclinic form with cell parameters: a = 11.0197(1)Å, b = 11.5010(2) Å, c = 35.2773(5) Å, α = 89.1256(4)°, β = 85.2348(5)°, γ = 70.0039(4)°, V = 4186.5(1) Å3, Z = 2, P[1 with combining macron] in 180 K. 1 is different from the well known charge-transfer salt (BEDT-TTF)4AM(C2O4)3S (A = K+, NH4+ and H3O+, S = solvent) in composition and crystal structure. Two donor layers and anion layers stack alternately along the c axis in 1. There is one enantiomer in an anion layer and the crystal remains racemized. The solvent molecule H2O bonds to two anions through hydrogen bonds and CH2Cl2 exists in the cavity of the parallelogram formed by anions but not a pocket of honeycomb of [AM(C2O4)3]2− as in (BEDT-TTF)4AM(C2O4)3S. The formal charge of donor molecules was assigned to +0.5 and +1.0 from bond lengths in TTF core and corresponded to Raman and XP spectra. 1 is a paramagnetic semiconductor with σrt = 4 S cm−1.

Graphical abstract: Synthesis, crystal structure, and characterization of charge-transfer salt: (BEDT-TTF)5[Fe(C2O4)3]·(H2O)2·CH2Cl2 (BEDT-TTF = bis(ethylenedithio)tetrathiafulvalene)

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Publication details

The article was received on 27 May 2009, accepted on 15 Jul 2009, published on 07 Aug 2009 and first published online on 07 Aug 2009


Article type: Paper
DOI: 10.1039/B910483F
Citation: CrystEngComm, 2009,11, 2523-2528
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    Synthesis, crystal structure, and characterization of charge-transfer salt: (BEDT-TTF)5[Fe(C2O4)3]·(H2O)2·CH2Cl2 (BEDT-TTF = bis(ethylenedithio)tetrathiafulvalene)

    B. Zhang, Y. Zhang, F. Liu and Y. Guo, CrystEngComm, 2009, 11, 2523
    DOI: 10.1039/B910483F

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