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Título: | Extensive study of the electron donor 1,1,4,4-tetrathiabutadiene (TTB) and of its charge transfer crystal with TCNQ |
Autor: | Castagnetti, Nicola; Girlando, Alberto; Masino, Matteo; Rizzoli, Corrado; Ajayakumar, Murugan; Mas Torrent, Marta CSIC ORCID; Rovira, Concepció CSIC ORCID | Palabras clave: | pi-electron donor Mixed stack charge transfer crystals Organic semiconductors DFT |
Fecha de publicación: | ene-2018 | Editor: | Elsevier | Citación: | Synthetic Metals 235: 29-33 (2018) | Resumen: | In the spirit of the renewed interest in mixed stack charge-transfer (CT) crystals, made up by alternating π electron-donor and acceptor molecules, we focus attention on a forgotten donor, 1,1,4,4-tetrathiabutadiene (TTB), synthesized more than 35 years ago. We present a spectroscopic and computational characterization of the neutral TTB, and fully characterize the CT crystal with TCNQ. TTB-TCNQ is a mixed stack crystal, with limited degree of CT (about 0.1), despite TTB electron donating strength is only a little smaller than that of the famous TTF. This finding is explained by the small value of the Madelung energy, that we evaluate by a well tested computational approach. | Versión del editor: | http://dx.doi.org/10.1016/j.synthmet.2017.11.007 | URI: | http://hdl.handle.net/10261/158197 | DOI: | 10.1016/j.synthmet.2017.11.007 | ISSN: | 0379-6779 |
Aparece en las colecciones: | (ICMAB) Artículos |
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