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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.

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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
Authors :
NameEmailORCID
Romanova, Jj.romanova@surrey.ac.ukUNSPECIFIED
Madjarova, GUNSPECIFIEDUNSPECIFIED
Tadjer, AUNSPECIFIEDUNSPECIFIED
Gospodinova, NUNSPECIFIEDUNSPECIFIED
Date : 1 February 2011
Identification Number : https://doi.org/10.1002/qua.22703
Depositing User : Symplectic Elements
Date Deposited : 17 May 2017 13:23
Last Modified : 17 May 2017 13:23
URI: http://epubs.surrey.ac.uk/id/eprint/839044

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