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Structural and electronic properties of doped oligothiophenes in the presence of p-toluenesulfonate acids

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Abstract
We investigate the geometric and electronic structure of singly oxidized oligothiophenes in the presence of the counterion named p-toluenesulfonate acid (p-TSA) by performing ab initio density functional theory calculations using Becke-Half-and-Half-Lee-Yang-and-Parr hybrid functional on chains of up to 12 thiophene rings. Different possibilities of positioning the counterion along the conjugated chain are studied. The calculations indicate that the side orientation is the most stable structure of pTh/pTSA complex. Further, the influence of the counterion on the charge distribution and structural geometry of charged oligothiophenes is also investigated. In the last part of the work, the solid-state packing effects are considered by studying the stacking of two conjugated chains in the presence of two counterions. Our results are consistent with several experimental observations on similar conjugated polymers.
Keywords
BIPOLARONIC DEFECT, DENSITY-FUNCTIONAL THEORY, AB-INITIO, 3-DIMENSIONAL STRUCTURE, CONJUGATED OLIGOMERS, CONDUCTING POLYMERS, THIOPHENE OLIGOMERS, INTRINSIC DEFECTS, SPATIAL EXTENSION, RADICAL CATIONS, Conducting polymers, Polaron, Doping, DFT, Ab initio calculations

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Citation

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Chicago
Chaalane, A, D Mahi, and Ahmed Dkhissi. 2015. “Structural and Electronic Properties of Doped Oligothiophenes in the Presence of P-toluenesulfonate Acids.” Theoretical Chemistry Accounts 134 (5).
APA
Chaalane, A., Mahi, D., & Dkhissi, A. (2015). Structural and electronic properties of doped oligothiophenes in the presence of p-toluenesulfonate acids. THEORETICAL CHEMISTRY ACCOUNTS, 134(5).
Vancouver
1.
Chaalane A, Mahi D, Dkhissi A. Structural and electronic properties of doped oligothiophenes in the presence of p-toluenesulfonate acids. THEORETICAL CHEMISTRY ACCOUNTS. 2015;134(5).
MLA
Chaalane, A, D Mahi, and Ahmed Dkhissi. “Structural and Electronic Properties of Doped Oligothiophenes in the Presence of P-toluenesulfonate Acids.” THEORETICAL CHEMISTRY ACCOUNTS 134.5 (2015): n. pag. Print.
@article{8040642,
  abstract     = {We investigate the geometric and electronic structure of singly oxidized oligothiophenes in the presence of the counterion named p-toluenesulfonate acid (p-TSA) by performing ab initio density functional theory calculations using Becke-Half-and-Half-Lee-Yang-and-Parr hybrid functional on chains of up to 12 thiophene rings. Different possibilities of positioning the counterion along the conjugated chain are studied. The calculations indicate that the side orientation is the most stable structure of pTh/pTSA complex. Further, the influence of the counterion on the charge distribution and structural geometry of charged oligothiophenes is also investigated. In the last part of the work, the solid-state packing effects are considered by studying the stacking of two conjugated chains in the presence of two counterions. Our results are consistent with several experimental observations on similar conjugated polymers.},
  articleno    = {66},
  author       = {Chaalane, A and Mahi, D and Dkhissi, Ahmed},
  issn         = {1432-881X},
  journal      = {THEORETICAL CHEMISTRY ACCOUNTS},
  keyword      = {BIPOLARONIC DEFECT,DENSITY-FUNCTIONAL THEORY,AB-INITIO,3-DIMENSIONAL STRUCTURE,CONJUGATED OLIGOMERS,CONDUCTING POLYMERS,THIOPHENE OLIGOMERS,INTRINSIC DEFECTS,SPATIAL EXTENSION,RADICAL CATIONS,Conducting polymers,Polaron,Doping,DFT,Ab initio calculations},
  language     = {eng},
  number       = {5},
  title        = {Structural and electronic properties of doped oligothiophenes in the presence of p-toluenesulfonate acids},
  url          = {http://dx.doi.org/10.1007/s00214-015-1663-1},
  volume       = {134},
  year         = {2015},
}

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