Experimental and theoretical studies into the structural perturbations between neutral, oxidised and reduced forms of 1,4-dithiinoquinoxaline derivatives
Skabara, P. J., Berridge, R., Prescott, K., Goldenberg, L. M., Orti, E., Viruela, R., Pou-Amerigo, R., Batsanov, A. S., Howard, J. A. K., Coles, S. J. and Hursthouse, M. B. (2000) Experimental and theoretical studies into the structural perturbations between neutral, oxidised and reduced forms of 1,4-dithiinoquinoxaline derivatives. Journal of Materials Chemistry, 10, (11), 2448-2457. (doi: 10.1039/b003910l).
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Description/Abstract
The syntheses and electrochemistry of thieno[3',4'∶5,6][1,4]dithiino[2,3-b]quinoxaline (9), 2,3-bis(methylsulfanyl)[1,4]dithiino[2,3-b]quinoxaline (16) and 2,3-ethylenedisulfanyl[1,4]dithiino[2,3-b]quinoxaline (17) are reported, together with the X-ray crystal structures of 9, 16 and the charge-transfer complex 9.TCNQ. In the thieno derivative 9, the molecular structure undergoes a significant change from a boat conformer to a planar system, upon oxidation with TCNQ. Theoretical calculations show that oxidation leads to planarisation of the molecular structure due to the aromatisation of the dithiine moiety. The study of the oxidised/reduced species helps to rationalise the electrochemical behaviour observed experimentally.
| Item Type: | Article |
|---|---|
| Related URLs: | |
| Keywords: | charge-transfer complex, tcnq, dithiinoquinoxaline derivative charge-transfer salts, organic superconductors, crystal-structures, correlation-energy, reaction field, ab-initio, donors, molecules, complexes, chemistry |
| Subjects: | Q Science Q Science > QD Chemistry |
| Divisions: | University Structure - Pre August 2011 > School of Chemistry |
| Item ID: | 19023 |
| Date Deposited: | 18 Jan 2006 |
| Last Modified: | 01 Jun 2011 13:34 |
| Contributors: | Skabara, P. J. (Author) Berridge, R. (Author) Prescott, K. (Author) Goldenberg, L. M. (Author) Orti, E. (Author) Viruela, R. (Author) Pou-Amerigo, R. (Author) Batsanov, A. S. (Author) Howard, J. A. K. (Author) Coles, S. J. (Author) Hursthouse, M. B. (Author) |
| Date: | 2000 |
| Status: | Published |
| URI: | http://eprints.soton.ac.uk/id/eprint/19023 |
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