期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 111, 期 2, 页码 435-443出版社
WILEY
DOI: 10.1002/qua.22703
关键词
DFT; PCM; polyaniline; inorganic/organic dopants; solvent effect
类别
资金
- Bulgarian National Science Fund [BYX-202/06, DO-02-136/08, DO-02-82/08]
- University of Sofia [SU-185/2009]
- French Government
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. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 435-443, 2011
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