A structure–activity relationship for the rate coefficient of H-migration in substituted alkoxy radicals
Literature Information
L. Vereecken, J. Peeters
A framework is formulated for the development of a predictive structure–activity relationship for the temperature-dependent rate coefficients of H-migration in substituted alkoxy radicals. It is based on a multi-conformer transition state theory model, using quantum chemical characterizations of alkoxy radicals and their transition states for isomerisation. Using this framework, a SAR is then developed for the prediction of rate coefficients at 1 atm and T = 250–350 K, relative to a set of three reference reactions. The SAR covers 1,4-through 1,8-H-migration, as well as oxo- and hydroxy substitution in various positions relative to the radical oxygen and the migrating H.
Related Literature
Lipid molecules can induce an opening of membrane-facing tunnels in cytochrome P450 1A2
Petr Jeřábek, Jan Florián
DOI: 10.1039/C6CP03692A
Relation between oxygen stoichiometry and thermodynamic properties and the electronic structure of nonstoichiometric perovskite La0.6Sr0.4CoO3−δ
S. F. Bychkov, M. P. Popov
DOI: 10.1039/C6CP05435H
Interfacial catalysis in and initial reaction mechanism of Al2O3 films fabricated by atomic layer deposition using non-hydrolytic sol–gel chemistry
Lina Xu, Yanqiang Cao, Aidong Li
DOI: 10.1039/C6CP05842F
A graphene-like Mg3N2 monolayer: high stability, desirable direct band gap and promising carrier mobility
Liujiang Zhou, Thomas Frauenheim, Li-Ming Wu
DOI: 10.1039/C6CP06332B
Boosting carbon quantum dots/fullerene electron transfer via surface group engineering
Alberto Privitera, Marcello Righetto, Dario Mosconi, Francesca Lorandi, Abdirisak A. Isse, Alessandro Moretto, Renato Bozio, Camilla Ferrante, Lorenzo Franco
DOI: 10.1039/C6CP05981C
Catalytic aspects of metallophthalocyanines adsorbed on gold-electrode. Theoretical exploration of the binding nature role
Paulina Sierra-Rosales, Alvaro Muñoz-Castro, José Heráclito Zagal, Fernando Mendizábal
DOI: 10.1039/C6CP06156G
Kinetics of prebiotic depsipeptide formation from the ester–amide exchange reaction
DOI: 10.1039/C6CP05527C
The role of relative rate constants in determining surface state phenomena at semiconductor–liquid interfaces
Asif Iqbal, Md. Sazzad Hossain, Kirk H. Bevan
DOI: 10.1039/C6CP04952D
Strong shear-driven large scale formation of hybrid shish-kebab in carbon nanofiber reinforced polyethylene composites during the melt second flow
Xiao-Chao Xia, Wei Yang, Zheng-Ying Liu, Rui-Yan Zhang, Dan-Dan Xie, Ming-Bo Yang
DOI: 10.1039/C6CP04901J
You might also like
How is Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) typically synthesized?
Ethyl 4-chlorothieno[2,3-b]pyridine-5-carboxylate (CAS: 59713-58-5) can be synth...
What regulatory guidelines apply to 5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2)?
5-Methyl-1H-indole-3-carbaldehyde (CAS: 52562-50-2) is subject to various regula...
What are the physical and chemical properties of (1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid (CAS: 223418-73-3)?
(1,3-Dimethyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)boronic acid is a white...
How should waste containing Sulfocostunolide A (CAS: 1016983-51-9) be handled?
Waste containing Sulfocostunolide A (CAS: 1016983-51-9) should be handled with c...
What precautions should be taken when handling Murraxocin (CAS: 88478-44-8)?
When handling Murraxocin (CAS: 88478-44-8), ensure proper personal protective eq...
What are the physical and chemical properties of Formvar (CAS: 63148-64-1)?
Formvar (CAS: 63148-64-1) is an alkyd resin characterized by a high molecular we...
Is (S)-4-benzyl-2-((benzyloxy)methyl)morpholine (CAS: 205242-66-6) safe?
(S)-4-benzyl-2-((benzyloxy)methyl)morpholine is generally safe when handled with...
What industries use Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3)?
Methyl 1-(5-bromo-2-pyrimidinyl)cyclopropanecarboxylate (CAS: 1447607-69-3) is p...
Is 2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) safe?
2-Methyl-1-phenyl-1-propanamine hydrochloride (CAS: 24290-47-9) is generally con...
How is 3-(4-Bromophenyl)-2-methylpropanoic acid (CAS: 66735-01-1) typically synthesized?
3-(4-Bromophenyl)-2-methylpropanoic acid is synthesized through a multi-step pro...
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.











![4-{1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl}morpholine structure 4-{1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropyl}morpholine structure](https://static.chemtradehub.com/structs/120/1206594-08-2-7afb.webp)


