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Biradicaloid Character of Thiophene‐Based Heterophenoquinones: The Role of Electron–Phonon Coupling |
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| Authors: | Dr. Daniele Fazzi Dr. Eleonora V. Canesi Prof. Fabrizia Negri Dr. Chiara Bertarelli Prof. Chiara Castiglioni |
| Affiliation: | 1. Center for Nano Science and Technology CNST—IIT@PoliMi, Italian Institute of Technology via Pascoli 70/3, 20133 Milano (Italy), Fax: (+39)?02‐2399‐3230;2. Università degli Studi di Bologna, Dipartimento di Chimica 'G. Ciamician', Via F. Selmi, 2 and INSTM, UdR Bologna, 40126 Bologna (Italy), Fax: (+39)?051‐2099456;3. Dipartimento di Chimica, Materiali e Ing. Chimica 'G. Natta', Politecnico di Milano p.za Leonardo da Vinci, 32, 20133 Milano (Italy) |
| Abstract: | The quinoidal versus biradicaloid character of the ground state of a series of thiophene‐based heterophenoquinones is investigated with quantum‐chemical calculations. The role of the ground‐state electronic character on molecular structure and vibrational properties is emphasized. The vibrational activities are experimentally determined and their analysis is performed by taking advantage of the definition of a collective vibrational coordinate (the  |
| Keywords: | density functional calculations electron– phonon coupling oligothiophenes radicals Raman spectroscopy |