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dc.contributor.authorPushkarevsky, Nikolay A.
dc.contributor.authorLonchakov, Anton V.
dc.contributor.authorSemenov, Nikolay A.
dc.contributor.authorLork, Enno
dc.contributor.authorBuravov, Lev I.
dc.contributor.authorKonstantinova, Lidia S.
dc.contributor.authorSilber, Georg T.
dc.contributor.authorRobertson, Neil
dc.contributor.authorGritsan, Nina P.
dc.contributor.authorRakitin, Oleg A.
dc.contributor.authorWoollins, J. Derek
dc.contributor.authorYagubskii, Eduard B.
dc.contributor.authorBeckmann, Jens
dc.contributor.authorZibarev, Andrey V.
dc.identifier.citationPushkarevsky , N A , Lonchakov , A V , Semenov , N A , Lork , E , Buravov , L I , Konstantinova , L S , Silber , G T , Robertson , N , Gritsan , N P , Rakitin , O A , Woollins , J D , Yagubskii , E B , Beckmann , J & Zibarev , A V 2012 , ' First charge-transfer complexes between tetrathiafulvalene and 1,2,5-chalcogenadiazole derivatives : design, synthesis, crystal structures, electronic and electrical properties ' , Synthetic Metals , vol. 162 , no. 24 , pp. 2267-2276 .
dc.identifier.otherPURE: 62938476
dc.identifier.otherPURE UUID: 5b2405db-c712-433b-aa4c-4e1f6ee497d4
dc.identifier.otherWOS: 000315248400014
dc.identifier.otherScopus: 84870682673
dc.identifier.otherORCID: /0000-0002-1498-9652/work/31779210
dc.descriptionThe authors are grateful to the Royal Society (RS International Joint Project 2010/R3), Deutsche Forschungsgemeinschaft (project 436 RUS 113/967/0-1 R), the Russian Foundation for Basic Research (project 10-03-00735), the Presidium of the Russian Academy of Sciences (projects 7.17, 8.14 and P-8), and to the Siberian Branch of the Russian Academy of Sciences (project 105) for funding.en
dc.description.abstractThe first charge-transfer complexes of tetrathiafulvalene (1) with 1,2,5-chalcogenadiazole derivatives, i.e. with [1,2,5]thiadiazolo[3,4-c][1,2,5]thiadiazole (2) and 3,4-dicyano-1,2,5-telluradiazole (3), were designed, prepared in the form of air and thermally stable single crystals and structurally defined by X-ray diffraction as 1-2 and 1.3(2), respectively. Starting compound 2 (effective electron acceptor with potentially broad application in the field) was synthesized by a new efficient one-pot method from 3,4-diamino-1,2,5-oxadiazole and disulfur dichloride. The electronic structure of complexes 1.2 and 1.3(2) and thermodynamics of their formation were studied by means of DFT and QTAIM calculations and UV-Vis spectroscopy. The electrical properties of single crystals of the complexes were investigated revealing semiconductor properties with an activation energy of 0.34 eV for 1.2 and 0.40 eV for 1.3(2). Polycrystalline films of the complexes displayed photoconductive effects with increased conductivity under white-light illumination.
dc.relation.ispartofSynthetic Metalsen
dc.rights© 2012 Elsevier B.V. All rights reserved. This is the author’s version of a work that was accepted for publication in Synthetic Metals. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Synthetic Metals, 162, 24, 31 December 2012 DOI 10.1016/j.synthmet.2012.10.026en
dc.subjectOrganic semiconductorsen
dc.subjectCrystal structureen
dc.subjectQuantum chemical calculationsen
dc.subjectDensity-functional theoryen
dc.subjectOrganic electronicsen
dc.subjectQD Chemistryen
dc.titleFirst charge-transfer complexes between tetrathiafulvalene and 1,2,5-chalcogenadiazole derivatives : design, synthesis, crystal structures, electronic and electrical propertiesen
dc.typeJournal articleen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.description.statusPeer revieweden

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