Structural and electronic properties of doped oligothiophenes in the presence of p -toluenesulfonate acids
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1663-1 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1663-1 | ||
| 245 | 0 | 0 | |a Structural and electronic properties of doped oligothiophenes in the presence of p -toluenesulfonate acids |h [Elektronische Daten] |c [Amar Chaalane, Djillali Mahi, Ahmed Dkhissi] |
| 520 | 3 | |a 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/p-TSA 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Conducting polymers |2 nationallicence | |
| 690 | 7 | |a Polaron |2 nationallicence | |
| 690 | 7 | |a Doping |2 nationallicence | |
| 690 | 7 | |a DFT |2 nationallicence | |
| 690 | 7 | |a Ab initio calculations |2 nationallicence | |
| 700 | 1 | |a Chaalane |D Amar |u LPR Lab., Department of Physics, University of Annaba, BP12, 23000, S/Amar, Annaba, Algeria |4 aut | |
| 700 | 1 | |a Mahi |D Djillali |u Department of Electrotechnics, University of Laghouat, Rte. de Ghardaia, 03000, Laghouat, Algeria |4 aut | |
| 700 | 1 | |a Dkhissi |D Ahmed |u Laboratory for Chemical Technology, Ghent University, Technologiepark-Zwijnaarde 914, 9052, Ghent, Belgium |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/5(2015-05-01), 1-7 |x 1432-881X |q 134:5<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1663-1 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1663-1 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Chaalane |D Amar |u LPR Lab., Department of Physics, University of Annaba, BP12, 23000, S/Amar, Annaba, Algeria |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Mahi |D Djillali |u Department of Electrotechnics, University of Laghouat, Rte. de Ghardaia, 03000, Laghouat, Algeria |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Dkhissi |D Ahmed |u Laboratory for Chemical Technology, Ghent University, Technologiepark-Zwijnaarde 914, 9052, Ghent, Belgium |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/5(2015-05-01), 1-7 |x 1432-881X |q 134:5<1 |1 2015 |2 134 |o 214 | ||