University of Surrey

Test tubes in the lab Research in the ATI Dance Research

Fully doped oligomers of emeraldine salt: Polaronic versus bipolaronic configuration

Petrova, JN, Romanova, JR, Madjarova, GK, Ivanova, AN and Tadjer, AV (2011) Fully doped oligomers of emeraldine salt: Polaronic versus bipolaronic configuration Journal of Physical Chemistry B, 115 (14). pp. 3765-3776.

Full text not available from this repository.


Calculations for model oligomers of the emeraldine salt with UBLYP/6-31G*/PCM are performed. The models differ in number of monomers, in the position of the counterions (Cl-), and in multiplicity. The molecular features affected most prominently by the protonation, namely, structure, energetics, and electron and spin density partitioning are analyzed. The results show unequivocally that the studied molecular characteristics are essentially size independent. The octamer profiles of all parameters are repeated in the dodecamer and the hexadecamer. The bipolaronic forms are energetically more favorable than the polaronic ones within the chosen protocol. The electronic structure in the intermediate multiplicities differs from the bipolaronic and polaronic periodicity. The geometrical changes and electron density redistribution upon increase of multiplicity illustrate the pathway of intramolecular bipolaron-polaron conversion. The orbital analysis rationalizes the observed behavior of the oligomers. © 2011 American Chemical Society.

Item Type: Article
Divisions : Surrey research (other units)
Authors :
Petrova, JN
Madjarova, GK
Ivanova, AN
Tadjer, AV
Date : 14 April 2011
DOI : 10.1021/jp111914n
Depositing User : Symplectic Elements
Date Deposited : 17 May 2017 13:23
Last Modified : 24 Jan 2020 23:53

Actions (login required)

View Item View Item


Downloads per month over past year

Information about this web site

© The University of Surrey, Guildford, Surrey, GU2 7XH, United Kingdom.
+44 (0)1483 300800