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Solvent polarity and dopant effect on the electronic structure of the emeraldine salt
Author(s) -
Romanova Julia,
Madjarova Galia,
Tadjer Alia,
Gospodinova Natalia
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22703
Subject(s) - bipolaron , dopant , polarizability , chemistry , chloroform , solvent , polarity (international relations) , polarizable continuum model , solvent polarity , polaron , solvent effects , computational chemistry , electronic structure , doping , salt (chemistry) , chemical physics , organic chemistry , materials science , molecule , physics , electron , biochemistry , optoelectronics , quantum mechanics , cell
Quantum mechanical simulations of a variety of inorganic and organic emeraldine salts (doping agents HCl, HBr, H 2 SO 4 , 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. Int J Quantum Chem, 2011