caa a22 4500 605488347 CHVBK 20210128100455.0 cr unu---uuuuu 210128e20150501xx s 000 0 eng 10.1007/s00214-015-1663-1 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1663-1 Structural and electronic properties of doped oligothiophenes in the presence of p -toluenesulfonate acids [Elektronische Daten] [Amar Chaalane, Djillali Mahi, Ahmed Dkhissi] 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. Springer-Verlag Berlin Heidelberg, 2015 Conducting polymers nationallicence Polaron nationallicence Doping nationallicence DFT nationallicence Ab initio calculations nationallicence Chaalane Amar LPR Lab., Department of Physics, University of Annaba, BP12, 23000, S/Amar, Annaba, Algeria aut Mahi Djillali Department of Electrotechnics, University of Laghouat, Rte. de Ghardaia, 03000, Laghouat, Algeria aut Dkhissi Ahmed Laboratory for Chemical Technology, Ghent University, Technologiepark-Zwijnaarde 914, 9052, Ghent, Belgium aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/5(2015-05-01), 1-7 1432-881X 134:5<1 2015 134 214 https://doi.org/10.1007/s00214-015-1663-1 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1663-1 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Chaalane Amar LPR Lab., Department of Physics, University of Annaba, BP12, 23000, S/Amar, Annaba, Algeria aut NATIONALLICENCE 700 1- Mahi Djillali Department of Electrotechnics, University of Laghouat, Rte. de Ghardaia, 03000, Laghouat, Algeria aut NATIONALLICENCE 700 1- Dkhissi Ahmed Laboratory for Chemical Technology, Ghent University, Technologiepark-Zwijnaarde 914, 9052, Ghent, Belgium aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/5(2015-05-01), 1-7 1432-881X 134:5<1 2015 134 214