Electronic structure of positive and negative polarons in functionalized dithienylthiazolo[5,4-d]thiazoles: a combined EPR and DFT study
Literature Information
Yun Ling, Sarah Van Mierloo, Alexander Schnegg, Matthias Fehr, Peter Adriaensens, Laurence Lutsen, Dirk Vanderzande, Wouter Maes, Etienne Goovaerts, Sabine Van Doorslaer
2,5-Dithienylthiazolo[5,4-d]thiazole (DTTzTz) derivatives have high potential for solution-processed organic field-effect transistors and solar cells, both as electron acceptors and donors. Here, the electronic structure of positive and negative radicals (polarons) of two functionalized DTTzTz materials is studied using multi-frequency and multi-resonance electron paramagnetic resonance (EPR) in combination with density functional theory (DFT). It is shown that the negative and positive DTTzTz polarons can be distinguished on the basis of their characteristic EPR parameters. The chemically induced polarons are compared to light-generated states observed in a blend of one of the DTTzTz derivatives with a donor polymer. The study gives in-depth information about the spread of the electron or hole in the DTTzTz molecules.
Related Literature
The catalytic mechanism of S-acyltransferases: acylation is triggered on by a loose transition state and deacylation is turned off by a tight transition state
Xia Wang, Grace Mercure Bakanina Kissanga, E. Li, Qiang Li, Jianzhuang Yao
DOI: 10.1039/C9CP02248A
X-ray radiation-induced amorphization of metal–organic frameworks
Remo N. Widmer, Giulio I. Lampronti, Nicola Casati, Stefan Farsang, Thomas D. Bennett, Simon A. T. Redfern
DOI: 10.1039/C9CP01463B
Role of the hydrogen bond lifetimes and rotations at the water/amorphous silica interface on proton transport
Jesse Lentz, Stephen H. Garofalini
DOI: 10.1039/C9CP01994D
Understanding the loss mechanisms in high-performance solution-processed small molecule bulk heterojunction solar cells doped with a PFN impurity
Ali Aghassi, Cormac D. Fay
DOI: 10.1039/C9CP01732A
Solvent viscosity-dependent isomerization equilibrium of tetramethoxy-substituted bianthrone
Yasukazu Hirao, Yosuke Hamamoto, Nobuhiro Nagamachi, Takashi Kubo
DOI: 10.1039/C9CP01836K
Polarizable embedding for simulating redox potentials of biomolecules
Ruslan N. Tazhigulov, Pradeep Kumar Gurunathan, Yongbin Kim, Lyudmila V. Slipchenko, Ksenia B. Bravaya
DOI: 10.1039/C9CP01533G
Visible light driven efficient metal free single atom catalyst supported on nanoporous carbon nitride for nitrogen fixation
Kalishankar Bhattacharyya, Ayan Datta
DOI: 10.1039/C9CP00997C
Electronic structure and high-temperature thermochemistry of BaZrO3−δ perovskite from first-principles calculations
Krishna K. Ghose, Alicia Bayon, Alister J. Page
DOI: 10.1039/C9CP02505G
Nanoscale PDA disassembly in ionic liquids: structure–property relationships underpinning redox tuning
Marianna Ambrico, Paola Manini, Paolo F. Ambrico, Teresa Ligonzo, Giuseppe Casamassima, Paola Franchi, Luca Valgimigli, Andrea Mezzetta, Cinzia Chiappe, Marco d'Ischia
DOI: 10.1039/C9CP01545K
A theoretical approach to the role of different types of electrons in planar elongated boron clusters
Long Van Duong, Dang Thi Tuyet Mai, My Phuong Pham-Ho
DOI: 10.1039/C9CP00737G
You might also like
What are the main uses of 1H-Indazole-6-carbonitrile (CAS: 141290-59-7)?
1H-Indazole-6-carbonitrile finds applications in pharmaceuticals, where it serve...
How should waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) be handled?
Waste containing Dioctyl (2E)-2-butenedioate (CAS: 2997-85-5) should be collecte...
What industries use Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide (CAS: 68291-98-5)?
Sodium [(1,2-benzoxazol-3-ylmethyl)sulfonyl]azanide is primarily used in pharmac...
Are there alternatives to Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxylate (CAS: 741709-66-0) in synthesis?
Dimethyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,6-pyridinedicarboxyla...
How should waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) be handled?
Waste containing 2-Fluoro-6-hydrazinopyridine (CAS: 80714-39-2) should be manage...
What is 6-Formyl-2-pyridinecarboxylic acid (CAS: 499214-11-8)?
6-Formyl-2-pyridinecarboxylic acid is an organic compound with the molecular for...
What is the market or research trend for 3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidin-7-amine (CAS: 900874-91-1)?
Research trends for this compound indicate a focus on its potential applications...
How is 9H-Tribenzo[b,d,f]azepine (CAS: 29875-73-8) typically synthesized?
9H-Tribenzo[b,d,f]azepine is typically synthesized via a multi-step process invo...
How is 1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid (CAS: 1797982-51-4) typically synthesized?
1-Cyclopropyl-7-ethoxy-6-fluoro-8-methoxy-4-oxo-1,4-dihydro-3-quinolinecarboxyli...
How should waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: 671820-52-3) be handled?
Waste containing Methyl 3-oxo-1,2,3,4-tetrahydro-6-quinoxalinecarboxylate (CAS: ...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.














