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DC Field | Value | Language |
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dc.contributor.author | El-Ghayoury, Abdelkrim | - |
dc.contributor.author | Mézière, Cécile | - |
dc.contributor.author | Simonov, Sergey | - |
dc.contributor.author | Zorina, Leokadiya | - |
dc.contributor.author | Auban-Senzier, Pascale | - |
dc.contributor.author | Alemany i Cahner, Pere | - |
dc.contributor.author | Canadell, Enric, 1950- | - |
dc.contributor.author | Batail, Patrick | - |
dc.date.accessioned | 2022-03-30T10:04:45Z | - |
dc.date.available | 2022-03-30T10:04:45Z | - |
dc.date.issued | 2020-04-14 | - |
dc.identifier.issn | 1528-7483 | - |
dc.identifier.uri | http://hdl.handle.net/2445/184518 | - |
dc.description.abstract | 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. | - |
dc.format.extent | 9 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | American Chemical Society | - |
dc.relation.isformatof | Versió postprint del document publicat a: https://doi.org/10.1021/acs.cgd.0c00394 | - |
dc.relation.ispartof | Crystal Growth & Design, 2020, vol. 20, num. 5, p. 3546-3554 | - |
dc.relation.uri | https://doi.org/10.1021/acs.cgd.0c00394 | - |
dc.rights | (c) American Chemical Society , 2020 | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Teoria del funcional de densitat | - |
dc.subject.classification | Anions | - |
dc.subject.classification | Oligòmers | - |
dc.subject.other | Density functionals | - |
dc.subject.other | Anions | - |
dc.subject.other | Oligomers | - |
dc.title | Glycine Residue Twists HOMO¿HOMO Interactions in a Molecular Conductor | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 714087 | - |
dc.date.updated | 2022-03-30T10:04:46Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB)) |
Files in This Item:
File | Description | Size | Format | |
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714087.pdf | 1.63 MB | Adobe PDF | View/Open |
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