FB-REDA: fragment-based decomposition analysis of the reorganization energy for organic semiconductors
Literature Information
Kun-Han Lin, Clémence Corminboeuf
We present a fragment-based decomposition analysis tool (FB-REDA) for the reorganisation energy (λ). This tool delivers insights on how to rationally design low-λ organic semiconductors. The contribution of the fragment vibrational modes to the reorganization energy is exploited to identity the individual contributions of the molecular building blocks. The usefulness of the approach is demonstrated by offering three strategies to reduce the reorganization energy of a promising dopant-free hole transport material (TPA1PM, λ = 213 meV). A reduction of nearly 50% (TPD3PM, λ = 108 meV) is achieved. The proposed design principles are likely transferable to other organic semiconductors exploiting common molecular building blocks.
Related Literature
Gas-phase regiocontrolled generation of charged amino acid and peptide radicals
Sheena Wee, Adam Wright
DOI: 10.1039/B608724H
In situ investigation of the oxidative addition in homogeneous Pd catalysts by synchronised time resolved UV-Vis/EXAFS
Gemma Guilera, Mark A. Newton, Charlene Polli, Sakura Pascarelli, Meritxell Guinó, King Kuog (Mimi) Hii
DOI: 10.1039/B606772G
Mechanism for the elimination of aromatic molecules from polyenes in tandem mass spectrometry
Ernani Pinto, Pio Colepicolo, Paul J. Gates
DOI: 10.1039/B609672G
Ultrasensitive colorimetric detection of protein by aptamer–Au nanoparticles conjugates based on a dot-blot assay
Yuling Wang, Dan Li, Wen Ren, Zuojia Liu, Shaojun Dong, Erkang Wang
DOI: 10.1039/B801055B
Physicochemical properties of highly conductive urea–EtMeImCl melts
Tetsuya Tsuda, Takashi Tomioka, Charles L. Hussey
DOI: 10.1039/B802386G
Selective detection of cesium by a water-soluble fluorescent molecular sensor based on a calix[4]arene-bis(crown-6-ether)
Vincent Souchon, Isabelle Leray, Bernard Valeur
DOI: 10.1039/B609466J
Gold nanocomposites with rigid fully conjugated heteroditopic ligands shell as nanobuilding blocks for coordination chemistry
Cédric R. Mayer, Eddy Dumas, Aude Michel, Francis Sécheresse
DOI: 10.1039/B610631E
You might also like
What are the main uses of 4-Nitrophenyl phosphate disodium salt hexahydrate (CAS: 333338-18-4)?
4-Nitrophenyl phosphate disodium salt hexahydrate is primarily used as a substra...
What are the main uses of 2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4)?
2-(Trifluoromethyl)-1,3-oxazole-4-carboxylic Acid (CAS: 1060816-01-4) is widely ...
How should 2-Fluoro-4-biphenylcarboxylic acid (CAS: 137045-30-8) be stored?
2-Fluoro-4-biphenylcarboxylic acid should be stored in a cool, dry place at room...
What industries use Prednisolone-21-Carboxylic Acid (CAS: 61549-70-0)?
Prednisolone-21-Carboxylic Acid is primarily used in the pharmaceutical industry...
How should 4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) be stored?
4-(Hydrazinomethyl)-1,2,3-benzenetriol (CAS: 3614-72-0) should be stored in a co...
What industries use 4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8)?
4-Amino-1-methyl-1H-pyrazole-5-carboxylic acid hydrochloride (CAS: 92534-70-8) i...
What regulatory guidelines apply to dehydropachymic acid (CAS: 77012-31-8)?
Dehydropachymic acid (CAS: 77012-31-8) is regulated by various agencies. It fall...
What is the market or research trend for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic acid (CAS: 898561-66-5)?
The market and research trends for 6-[(2,2-Dimethylpropanoyl)amino]nicotinic aci...
How should 1,10-Phenanthroline-2,9-dicarbaldehyde (CAS: 57709-62-3) be stored?
1,10-Phenanthroline-2,9-dicarbaldehyde should be stored in a cool, dry place awa...
How is 5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate (CAS: 113952-21-9) typically synthesized?
5-Carbamoyl-11-oxo-10,11-dihydro-5H-dibenzo[b,f]azepin-10-yl acetate can be synt...
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.












![N-[2-(4-Hydroxyphenoxy)-4-nitrophenyl]methanesulfonamide structure N-[2-(4-Hydroxyphenoxy)-4-nitrophenyl]methanesulfonamide structure](https://static.chemtradehub.com/structs/109/109032-22-6-7c88.webp)
phosphoryl}methyl 4-methylbenzenesulfonate structure {[3-(Hexadecyloxy)propoxy](hydroxy)phosphoryl}methyl 4-methylbenzenesulfonate structure](https://static.chemtradehub.com/structs/864/864068-45-1-ba7c.webp)
![S-[2,3-Bis(palmitoyloxy)propyl]-N-[(9H-fluoren-9-ylmethoxy)(hydroxy)methylene]cysteine structure S-[2,3-Bis(palmitoyloxy)propyl]-N-[(9H-fluoren-9-ylmethoxy)(hydroxy)methylene]cysteine structure](https://static.chemtradehub.com/structs/210/210532-98-2-f6a7.webp)