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Role of the Open-Shell Character on the Pressure-Induced Conductivity of an Organic Donor-Acceptor Radical Dyad

Type of publication Peer-reviewed
Publikationsform Original article (peer-reviewed)
Author Souto Manuel, Gullo Maria Chiara, Cui HengBo, Casati Nicola, Montisci Fabio, Jeschke Harald O., Valentí Roser, Ratera Imma, Rovira Concepció, Veciana Jaume,
Project Chemical bonding and reactions in molecular crystals at high pressure
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Original article (peer-reviewed)

Journal Chemistry - A European Journal
Volume (Issue) 24(21)
Page(s) 5500 - 5505
Title of proceedings Chemistry - A European Journal
DOI 10.1002/chem.v24.21


Single-component conductors based on neutral organic radicals have received a lot of attention due to the possibility that the unpaired electron can serve as a charge carrier without the need of a previous doping process. Although most of these systems are based on delocalized planar radicals, we present here a nonplanar and spin localized radical based on a tetrathiafulvalene (TTF) moiety, linked to a perchlorotriphenylmethyl (PTM) radical by a conjugated bridge, which exhibits a semiconducting behavior upon application of high pressure. The synthesis, electronic properties, and crystal structure of this neutral radical TTF-Ph-PTM derivative (1) are reported and implications of its crystalline structure on its electrical properties are discussed. On the other hand, the non-radical derivative (2), which is isostructural with the radical 1, shows an insulating behavior at all measured pressures. The different electronic structures of these two isostructural systems have a direct influence on the conducting properties, as demonstrated by band structure DFT calculations.