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Title

Glycine Residue Twists HOMO···HOMO Interactions in a Molecular Conductor

AuthorsEl-Ghayoury, Abdelkrim; Mézière, Cécile; Simonov, Sergey; Zorina, Leokadiya; Auban-Senzier, Pascale; Alemany, Pere; Canadell, Enric ; Batail, Patrick
Issue Date6-May-2020
PublisherAmerican Chemical Society
CitationCrystal Growth and Design 20(5): 3546-3554 (2020)
AbstractWe 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.
Publisher version (URL)http://dx.doi.org/10.1021/acs.cgd.0c00394
URIhttp://hdl.handle.net/10261/211272
ISSN1528-7483
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