Hindered rotational barriers in conjugated donor–acceptor substituted systems: calculations vs. experiments
Literature Information
Mark Sigalov, Vladimir Lokshin, Nina Larina, Vladimir Khodorkovsky
Quantum mechanical calculations of barriers to rotation within push–pull π-conjugated molecules involving strong electron donors (D) and acceptors (A) using the generally accepted approach fail to reproduce the experimental barriers determined by temperature-dependent NMR spectra. On the examples of seven derivatives of this type with substituents of varying electron donating and accepting strength, we find that determination of one of the rotational barriers, for instance, that of the acceptor substituent, requires not only the energy calculation of the respective transition state of this substituent, but also the transition state of the donor and the transition state involving both donor and acceptor substituents. Calculations of the rotation barriers using B3LYP and APFD functionals considering three transition states produce the results with mean absolute deviations from 10 experimental barriers of 0.28–0.19 kcal mol−1 depending on the basis set.
Related Literature
Molecular aggregation of naphthalimide organic semiconductors assisted by amphiphilic and lipophilic interactions: a joint theoretical and experimental study
I. Arrechea-Marcos, M. J. Mancheño, M. C. Ruiz Delgado, M. M. Ramos, J. A. Quintana, J. M. Villalvilla, M. A. Díaz-García, J. T. López Navarrete, R. Ponce Ortiz, J. L. Segura
DOI: 10.1039/C6CP06819G
Diffusive escape through a narrow opening: new insights into a classic problem
Denis S. Grebenkov, Gleb Oshanin
DOI: 10.1039/C6CP06102H
Role of polar side chains in Li+ coordination and transport properties of polyoxetane-based polymer electrolytes
Ryansu Sai, Kazuhide Ueno, Kenta Fujii, Yohei Nakano, Naho Shigaki, Hiromori Tsutsumi
DOI: 10.1039/C6CP08386B
A new approach to distance measurements between two spin labels in the >10 nm range
DOI: 10.1039/C6CP07597E
Second-harmonic phase determination by real-time in situ interferometry
Bason Clancy, Joshua Salafsky
DOI: 10.1039/C6CP07708K
Engineering the electronic and optoelectronic properties of InX (X = S, Se, Te) monolayers via strain
Hao Jin, Jianwei Li, Ying Dai, Yadong Wei
DOI: 10.1039/C6CP08158D
Covalent functionalization of polyhedral graphitic particles synthesized by arc discharge from graphite
E. Voss, B. Vigolo, G. Medjahdi, C. Hérold, J.-F. Marêché, J. Ghanbaja, F. Le Normand, V. Mamane
DOI: 10.1039/C6CP08568G
Interpolated energy densities, correlation indicators and lower bounds from approximations to the strong coupling limit of DFT
Stefan Vuckovic, Tom J. P. Irons, Lucas O. Wagner, Andrew M. Teale, Paola Gori-Giorgi
DOI: 10.1039/C6CP08704C
Cyclopentadithiophene organic core in small molecule organic solar cells: morphological control of carrier recombination
Rocío Domínguez, Núria F. Montcada, Pilar de la Cruz, Fernando Langa
DOI: 10.1039/C6CP08166E
Corrosion inhibition of copper in aqueous chloride solution by 1H-1,2,3-triazole and 1,2,4-triazole and their combinations: electrochemical, Raman and theoretical studies
Stanley Udochukwu Ofoegbu, Tiago L. P. Galvão, José R. B. Gomes, João Tedim, Helena I. S. Nogueira, M. G. S. Ferreira
DOI: 10.1039/C7CP00241F
You might also like
What precautions should be taken when handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3)?
When handling 4-(2-Furylmethyl)thiomorpholine 1,1-dioxide (CAS: 79206-94-3), it ...
What precautions should be taken when handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9)?
When handling 4-Chloro-N-[2-(4-morpholinyl)ethyl]benzamide (CAS: 71320-77-9), it...
How should waste containing 2-[2-(2-Methoxyethoxy)ethoxy]ethyl 4-methylbenzenesulfonate (CAS: 62921-74-8) be handled?
Waste containing this compound (CAS: 62921-74-8) should be handled according to ...
How should waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate be handled?
Waste containing (S)-Methyl 2-amino-3-cyclohexylpropanoate should be collected i...
How is 5-({4-[(2S,4R)-4-Hydroxy-2-methyltetrahydro-2H-pyran-4-yl]-2-thienyl}sulfanyl)-1-methyl-1,3-dihydro-2H-indol-2-one (CAS: 166882-70-8) typically synthesized?
This compound can be synthesized using a multi-step process involving the conjug...
Are there alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid (CAS: 7312-27-8) in synthesis?
There are several alternatives to (2E)-3-(3,4-Dichlorophenyl)acrylic acid in syn...
How should Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84-9) be stored?
Ethyl 6-(2-nitrophenyl)imidazo[2,1-b][1,3]thiazole-3-carboxylate (CAS: 925437-84...
How should waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) be handled?
Waste containing 2-(1,3-Thiazol-2-yl)ethanamine (CAS: 18453-07-1) should be coll...
How is Methyl 5-iodo-2-methylbenzoate (CAS: 103440-54-6) typically synthesized?
Methyl 5-iodo-2-methylbenzoate can be synthesized through the iodination of meth...
How is 5-Chloro[1,2,4]triazolo[1,5-a]pyridine (CAS: 1427399-34-5) typically synthesized?
5-Chloro[1,2,4]triazolo[1,5-a]pyridine is commonly synthesized via the condensat...
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.














