Solvent polarity and dopant effect on the electronic structure of the emeraldine salt
Romanova, J, Madjarova, G, Tadjer, A and Gospodinova, N (2011) Solvent polarity and dopant effect on the electronic structure of the emeraldine salt International Journal of Quantum Chemistry, 111 (2). pp. 435-443.
Full text not available from this repository.Abstract
Quantum mechanical simulations of a variety of inorganic and organic emeraldine salts (doping agents HCl, HBr, H2SO4, MSA, BSA, and CSA) in bipolaron and polaron form with account of solvents of different polarity (chloroform, m-cresol, and water) are reported for the first time. The models are based on tetramers, and the calculations are performed with the DFT method. The polarizable continuum model is used for the treatment of solute-solvent interaction. The effect of the different dopants and polarity of the solvents on the electronic structure and properties of the salts is evaluated and interpreted from the standpoint of the available experimental data. © 2010 Wiley Periodicals, Inc.
Item Type: | Article | |||||||||||||||
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Divisions : | Surrey research (other units) | |||||||||||||||
Authors : |
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Date : | 1 February 2011 | |||||||||||||||
DOI : | 10.1002/qua.22703 | |||||||||||||||
Depositing User : | Symplectic Elements | |||||||||||||||
Date Deposited : | 17 May 2017 13:23 | |||||||||||||||
Last Modified : | 24 Jan 2020 23:53 | |||||||||||||||
URI: | http://epubs.surrey.ac.uk/id/eprint/839044 |
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