Structural studies of polypyrroles

Yurtsever, E.; Esentürk, Okan; Pamuk, H. Önder; Yurtsever, Mine

doi:10.1016/s0379-6779(98)00196-9

Cited by 20 publications

(18 citation statements)

References 11 publications

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“…The first of these positions lead to a linear growth while the other one forms structural defects such as kinks or branching. We have previously shown that up to 20% such structural defects can form in both polypyrroles and polythiophenes [23][24][25]. The radical centres on singly oxidized oligomers are at a carbons therefore it is highly likely that these defects occur from the singly charged radical cations intermediates.…”

Section: Radical-neutral Couplingmentioning

confidence: 99%

Density functional theory study of the electrochemical oligomerization of thiophene: transition states for radical–radical and radical–neutral pathways

Yurtsever

2004

Polymer

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Section: Radical-neutral Couplingmentioning

confidence: 99%

Density functional theory study of the electrochemical oligomerization of thiophene: transition states for radical–radical and radical–neutral pathways

Yurtsever

2004

Polymer

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“…The stability of oligomeric PPy structures bonded through α and β carbons was studied by Yutsever. It was shown that PPy is able to form branch like structures [9,10].…”

Section: S CMmentioning

confidence: 99%

Coarse‐grained modelling of polypyrrole morphologies

Rühle

Kirkpatrick

Kremer

et al. 2008

Physica Status Solidi (b)

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A multiscale model to simulate large scale morphologies and study charge transport in polypyrrole is developed. First, ab‐initio methods are used to derive an atomistic force field. Coarse graining of this atomistic model is then performed. At a final stage, the analysis of simulated morphologies allows to split polymer chains into conjugated segments, which can further be used to simulate both inter‐ and intrachain charge dynamics. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)

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“…Theoretical studies on the structure of polymers have contributed a lot to rationalizing the properties of known polymers − and to predicting those of yet unknown ones and the Monte Carlo growth approach to the branch formation have so far been reported …”

Section: Introductionmentioning

confidence: 99%

Theoretical Study of Chloropyrroles as Monomers for New Conductive Polymers

Omrani

Sabzyan

2005

J. Phys. Chem. A

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Electronic, structural, electrochemical, and spectroscopic properties of all ground-state neutral and singly ionized chlorine-substituted pyrroles and hexa(3-chloropyrrole) oligomer are studied using the density functional theory B3LYP method with the 6-31G(d,p) basis set. The effects of the number and position of the substituents on the electrochemical properties of the pyrrole ring have been studied and analyzed both quantitatively and qualitatively. By using the optimized structures obtained for these molecules and their cations, IR and NMR spectra have been predicted. The results of this study, including spin and charge distributions, show that, among all of these compounds, 3-chloropyrrole has the most suitable conditions for electropolymerization.

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Structural studies of polypyrroles

Cited by 20 publications

References 11 publications

Density functional theory study of the electrochemical oligomerization of thiophene: transition states for radical–radical and radical–neutral pathways

Density functional theory study of the electrochemical oligomerization of thiophene: transition states for radical–radical and radical–neutral pathways

Coarse‐grained modelling of polypyrrole morphologies

Theoretical Study of Chloropyrroles as Monomers for New Conductive Polymers

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