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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.

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Abstract

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
Authors :
NameEmailORCID
Petrova, JNUNSPECIFIEDUNSPECIFIED
Romanova, JRj.romanova@surrey.ac.ukUNSPECIFIED
Madjarova, GKUNSPECIFIEDUNSPECIFIED
Ivanova, ANUNSPECIFIEDUNSPECIFIED
Tadjer, AVUNSPECIFIEDUNSPECIFIED
Date : 14 April 2011
Identification Number : https://doi.org/10.1021/jp111914n
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/839043

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