Understanding the properties of dithienylethenes functionalized for supramolecular self-assembly: a molecular modeling study
Literature Information
Laura Le Bras, Roxanne Berthin, Ismaïl Hamdi, Maroua Louati, Stéphane Aloïse, Michinori Takeshita
A dithienylethene (DTE) photochromic compound functionalized by ureidopyrimidinone (UPy) quadruple hydrogen bonding blocks was synthesized by Takeshita and coworkers [Takeshita et al., Chem. Commun., 2005, 761] in order to form a light-responsive supramolecular self-assembling system. In solution, the formation of supramolecular assemblies was only observed for one DTE isomer, namely the closed-form isomer. To rationalize this experimental finding, with the help of Molecular Dynamics (MD) and (time-dependent) DFT calculations, the behaviour of open-form and closed-form monomers, dimers, hexamers and π-stacked dimers in solution is investigated. Our simulations show that, for the open-form oligomers, the progression of the supramolecular assembly is hindered due to (i) the possible formation of a very stable cyclic dimer for the open-form parallel isomer, (ii) the relative flexibility of the open-form oligomers compared to their closed-form counterparts, and (iii) the possible existence of π-stacked dimers that constitute bottlenecks blocking the progression of the supramolecular self-assembly.
Related Literature
Synthesis of PEVE-b-P(CTFE-alt-EVE) block copolymers by sequential cationic and radical RAFT polymerization
Marc Guerre, Mineto Uchiyama, Gérald Lopez, Bruno Améduri, Masami Kamigaito, Vincent Ladmiral
DOI: 10.1039/C7PY01924F
Self-assembly and multi-stimuli responsive behavior of PAA-b-PAzoMA-b-PNIPAM triblock copolymers
Fei Gao, Yaohui Xing, Yuan Yao, Liuying Sun, Yao Sun, Xiaohua He, Shaoliang Lin
DOI: 10.1039/C7PY01591G
Ab initio based kinetic Monte Carlo analysis to unravel the propagation kinetics in vinyl acetate pulsed laser polymerization
Gilles B. Desmet, Yoshi W. Marien, Paul H. M. Van Steenberge, Marie-Françoise Reyniers, Guy B. Marin
DOI: 10.1039/C7PY01008G
Grafting-from lipase: utilization of a common amino acid residue as a new grafting site
Boyle Cheng
DOI: 10.1039/C8PY01026A
Multivalent polyrotaxane vectors as adaptive cargo complexes for gene therapy
Rodinel Ardeleanu, Andrei I. Dascalu, Dragos Peptanariu, Cristina M. Uritu, Alina Nicolescu, Mihail Barboiu, Mariana Pinteala
DOI: 10.1039/C7PY01256J
New electroactive macromonomers and multi-responsive PEDOT graft copolymers
Sara Marina, Daniele Mantione, Kasina ManojKumar, Vijayakrishna Kari, Agnieszka Tercjak, Ana Sanchez-Sanchez
DOI: 10.1039/C8PY00680F
Visible light-induced iniferter polymerization of methacrylates enhanced by continuous flow
Maarten Rubens, Phanumat Latsrisaeng
DOI: 10.1039/C7PY01157A
CuAAC click chemistry: a versatile approach towards PVDF-based block copolymers
I. Terzic, N. L. Meereboer, K. Loos
DOI: 10.1039/C8PY00742J
Synthesis of poly(ionic liquid)-based nano-objects with morphological transitions via RAFT polymerization-induced self-assembly in ethanol
Yongqi Yang, Jinwen Zheng, Shoukuo Man, Xiaolan Sun, Zesheng An
DOI: 10.1039/C8PY00040A
Highly efficient luminescent side-chain polymers with short-spacer attached tetraphenylethylene AIEgens via RAFT polymerization capable of naked eye explosive detection
Qian Li, Xiao Li, Zhongying Wu, Yuhao Sun, Jianglin Fang, Dongzhong Chen
DOI: 10.1039/C8PY00710A
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.










![(2E)-3-(3-Chlorophenyl)-N-{2-[4-(methylsulfonyl)-1-piperazinyl]-2-oxoethyl}acrylamide structure (2E)-3-(3-Chlorophenyl)-N-{2-[4-(methylsulfonyl)-1-piperazinyl]-2-oxoethyl}acrylamide structure](https://static.chemtradehub.com/structs/250/2505001-54-5-c1e9.webp)


![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)
![1-[(4-Methylphenyl)sulfonyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile structure 1-[(4-Methylphenyl)sulfonyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile structure](https://static.chemtradehub.com/structs/143/1434747-57-5-fc0d.webp)