2020
DOI: 10.1002/pol.20190275
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The impact of [1,2,5]chalcogenazolo[3,4‐f]‐benzo[1,2,3]triazole structure on the optoelectronic properties of conjugated polymers

Abstract: Two novel conjugated near‐infrared (NIR) absorbing donor–acceptor type copolymers comprising benzodithiophene as the donor and [1,2,5]chalcogenazolo[3,4‐f]‐benzo[1,2,3]triazole derivatives as the acceptors, spaced with thiophene as the π‐bridge, were designed and synthesized via Stille polycondensation reaction. The effect of acceptor strength on optoelectronic properties was targeted and investigated. Branched alkyl chains (the extended 2‐octyl‐1‐dodecyl alkyl chain; C8C12) were introduced to 5H‐[1,2,3]triaz… Show more

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Cited by 15 publications
(6 citation statements)
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“…Density functional theory (DFT) calculations were performed by using the B3LYP/6‐311G*hybrid functional 30–32 and basis set, using 10 −8 RMS density matrix convergence and 10 −6 energy change criteria in Gaussian09 (Revision A.02) 33 . Successful results were achieved previously at this level of calculations for donor‐acceptor studies in the literature 34,35 . Results are validated by novel and promising TPSSh functional 36 .…”
Section: Methodssupporting
confidence: 54%
See 1 more Smart Citation
“…Density functional theory (DFT) calculations were performed by using the B3LYP/6‐311G*hybrid functional 30–32 and basis set, using 10 −8 RMS density matrix convergence and 10 −6 energy change criteria in Gaussian09 (Revision A.02) 33 . Successful results were achieved previously at this level of calculations for donor‐acceptor studies in the literature 34,35 . Results are validated by novel and promising TPSSh functional 36 .…”
Section: Methodssupporting
confidence: 54%
“…33 Successful results were achieved previously at this level of calculations for donor-acceptor studies in the literature. 34,35 Results are validated by novel and promising TPSSh functional. 36 HOMO, LUMO, electrostatic potential surfaces (ESP), counterpoise corrected interaction energy of PFTBDT with catechol and effect of catechol on the electronic structure such as charge transfer were calculated for the geometry optimized structures of tetramer model oligomers with methyl side chains.…”
Section: Methodsmentioning
confidence: 99%
“…ProDOT with the didecyl substitution was also constructed to determine the effect by using B3LYP hybrid functional and 6-311G(d) basis set with tight SCF convergence criteria in the Gaussian09 (Revision A.02) software package, which provided successful results in the previous studies. [41][42][43][44][45][46][47][48] Geometry optimizations were started from different initial conformations by controlling the torsional angle between connected donor, bridge and acceptor units to determine the lowest energy geometry. The optimized geometries were utilized for the calculation of electrostatic potential surface (ESP), the highest occupied molecular orbitals (HOMO), and the lowest unoccupied molecular orbitals (LUMO).…”
Section: Methodsmentioning
confidence: 99%
“…The color of red (Δa > 0) and blue (Δb < 0) became stronger which is consistent with the result of fluorescence spectra (more details are given in Table S1, Supporting Information). [58,59] The well-organized multistage responsive behaviors, especially the significant polarity-related fluorescence response, make the materials an ideal real-time noncontact writing material.…”
Section: Non-contact Real-time and Reversible Light-writing Behaviormentioning
confidence: 99%