Solvent polarity and dopant effect on the electronic structure of the emeraldine salt

• Published in: International journal of quantum chemistry Vol. 111; no. 2; pp. 435 - 443
• Main Authors: Romanova, Julia, Madjarova, Galia, Tadjer, Alia, Gospodinova, Natalia
• Format: Journal Article
• Language: English
• Published: Hoboken Wiley Subscription Services, Inc., A Wiley Company 01-02-2011
• Subjects: DFT; inorganic/organic dopants; PCM; polyaniline; solvent effect
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.22703

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. Int J Quantum Chem, 2011