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http://hdl.handle.net/2445/184518
Title: | Glycine Residue Twists HOMO¿HOMO Interactions in a Molecular Conductor |
Author: | El-Ghayoury, Abdelkrim Mézière, Cécile Simonov, Sergey Zorina, Leokadiya Auban-Senzier, Pascale Alemany i Cahner, Pere Canadell, Enric, 1950- Batail, Patrick |
Keywords: | Teoria del funcional de densitat Anions Oligòmers Density functionals Anions Oligomers |
Issue Date: | 14-Apr-2020 |
Publisher: | American Chemical Society |
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. |
Note: | Versió postprint del document publicat a: https://doi.org/10.1021/acs.cgd.0c00394 |
It is part of: | Crystal Growth & Design, 2020, vol. 20, num. 5, p. 3546-3554 |
URI: | http://hdl.handle.net/2445/184518 |
Related resource: | https://doi.org/10.1021/acs.cgd.0c00394 |
ISSN: | 1528-7483 |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB)) |
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