Glycine Residue Twists HOMO…HOMO Interactions in a Molecular Conductor - Université d'Angers
Article Dans Une Revue Crystal Growth & Design Année : 2020

Glycine Residue Twists HOMO…HOMO Interactions in a Molecular Conductor

Résumé

We report on radical cation salts of EDT-TTF cores bearing a glycine residue with hydrogenosulfate, [HSO4–], or the amphoteric para-carboxybenzenesulfonate, [HO2C-C6H4-SO3–]. In (EDT-TTF-CO-NHCH2-CO2H)2+[HSO4–], orthogonal pairs of oxygen atoms of the tetrahedral sulfonate anions engage in hydrogen bonds building the two-dimensional (2D) chess-board pattern of orthogonal dimers typical of a κ-phase 2D metal. We find by tight-binding and density functional theory analysis of the band structure that, as a result of the structure-directing role of the Gly residue, HOMO···HOMO interactions in (EDT-TTF-CO-NHCH2-CO2H)2+[HSO4–] are twisted away from the usual in-plane isotropy of κ-phases toward a very uncommon quasi-one-dimensional electronic structure with electronic localization. Transport measurements confirm the highly conducting, yet weakly localized regime. The ability of para-carboxybenzenesulfonate to act as a bimolecular, dianionic unit of double spatial extension is fulfilled in (EDT-TTF-CO-NHCH2-CO2H)22+[HO2C-C6H4-SO3–]2, where the charge is balanced by diamagnetic dimers leaving no carrier left available in the lattice.
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Dates et versions

hal-02546869 , version 1 (06-01-2025)

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Abdelkrim El-Ghayoury, Cecile Meziere, Sergey Simonov, Leokadiya Zorina, Pascale Auban-Senzier, et al.. Glycine Residue Twists HOMO…HOMO Interactions in a Molecular Conductor. Crystal Growth & Design, 2020, 20 (5), pp.3546-3554. ⟨10.1021/acs.cgd.0c00394⟩. ⟨hal-02546869⟩
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