Intramolecular proton transfer (IPT) in alkoxyamine: a theoretical investigation
Literature Information
Sylvain R. A. Marque, Didier Siri
The Intramolecular Proton Transfer (IPT) in alkoxyamines is one of the main factors determining the process of Nitroxide Mediated Polymerization (NMP). Recently, we proposed an experimental approach to study IPT and applied it to a series of alkoxyamines. It was found that IPT dramatically depends on the structure of the alkoxyamine, but it was not clear which factors are significant for IPT (M. V. Edeleva et al., J. Polym. Sci., Part A: Polym. Chem. 2009, 47, 6579–6595). To understand the mechanism and the factors determining the IPT process, in this article we investigate the geometrical parameters and thermokinetics of this reaction using the BMK/6-311++G(3df,3pd)//B3LYP/6-31+G(d,p) method. It was found that the thermokinetics and geometrical parameters of the transition state (TS) for IPT do not depend on the alkoxyamine structure. The only factor which determines the occurrence of IPT is the position of the TS energy level of the C–ON bond homolysis.
Related Literature
A hierarchical carbon nitride tube with oxygen doping and carbon defects promotes solar-to-hydrogen conversion
Wu Wang, Qianwen Chen, Yayun Pu, Weiman Zhuang
DOI: 10.1039/C9TA13012H
Scalable chemical-vapour-deposition growth of three-dimensional graphene materials towards energy-related applications
Ke Chen, Liurong Shi
DOI: 10.1039/C7CS00852J
Self-sacrificial templated synthesis of a three-dimensional hierarchical macroporous honeycomb-like ZnO/ZnCo2O4 hybrid for carbon monoxide sensing
Yusuf Valentino Kaneti, Ni Luh Wulan Septiani, Xuchuan Jiang, Brian Yuliarto, Muhammad J. A. Shiddiky, Nobuyoshi Fukumitsu, Yong-Mook Kang
DOI: 10.1039/C8TA11380G
Polymorphism of chlorpropamide on liquid-assisted mechanical treatment: choice of liquid and type of mechanical treatment matter
DOI: 10.1039/C7CE02221B
In situ formed polymer gel electrolytes for lithium batteries with inherent thermal shutdown safety features
Hongyao Zhou, Haodong Liu, Yejing Li, Xiujun Yue, Xuefeng Wang, Matthew Gonzalez, Ying Shirley Meng, Ping Liu
DOI: 10.1039/C9TA02341K
Natural product modulators of human sensations and mood: molecular mechanisms and therapeutic potential
Tomáš Pluskal
DOI: 10.1039/C7CS00411G
An in situ cross-linked 1D/3D perovskite heterostructure improves the stability of hybrid perovskite solar cells for over 3000 h operation
Ning Yang, Cheng Zhu, Yihua Chen, Huachao Zai, Chenyue Wang, Xi Wang, Hao Wang, Sai Ma, Ziyan Gao, Xueyun Wang, Jiawang Hong, Yang Bai, Huanping Zhou
DOI: 10.1039/D0EE01736A
A kinetically well-matched full-carbon sodium-ion capacitor
Kangyu Zou, Peng Cai, Cheng Liu, Jiayang Li, Xu Gao, Laiqiang Xu, Guoqiang Zou, Hongshuai Hou, Zuming Liu, Xiaobo Ji
DOI: 10.1039/C9TA03797G
Conjugated polymers with controllable interfacial order and energetics enable tunable heterojunctions in organic and colloidal quantum dot photovoltaics
Ahmad R. Kirmani, Xinzheng Lan, Joshua Carpenter, Annabel Rong-Hui Chew, Muhammad R. Niazi, Oleksandr Voznyy, Guy Olivier Ngongang Ndjawa, Alberto Salleo, Harald Ade, Edward H. Sargent
DOI: 10.1039/D1TA09544G
You might also like
What are the main uses of (5-Sulfamoyl-3-pyridinyl)boronic acid (CAS: 951233-61-7)?
(5-Sulfamoyl-3-pyridinyl)boronic acid is primarily used in chemical synthesis, p...
How is Benzyl 2-methyl-2-(methylsulfonyl)-4-pentenoate (CAS: 1942858-50-5) typically synthesized?
Benzyl 2-methyl-2-(methylsulfonyl)-4-pentenoate is typically synthesized via est...
What precautions should be taken when handling 8-Fluoroquinolin-6-ol (CAS: 209353-22-0)?
When handling 8-Fluoroquinolin-6-ol (CAS: 209353-22-0), it is important to use p...
What are the physical and chemical properties of 1,3-Dibromo-5-(2-methyl-2-propanyl)benzene (CAS: 129316-09-2)?
1,3-Dibromo-5-(2-methyl-2-propanyl)benzene (CAS: 129316-09-2) is a crystalline c...
What industries use Ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,4-dihydro-1,8-naphthyridine-3-carboxylate (CAS: 174726-87-5)?
Ethyl 7-chloro-4-oxo-1-(1,3-thiazol-2-yl)-1,4-dihydro-1,8-naphthyridine-3-carbox...
What precautions should be taken when handling Delta-7-Avenasterol (CAS: 23290-26-8)?
When handling Delta-7-Avenasterol (CAS: 23290-26-8), it is important to wear app...
What precautions should be taken when handling N-({(5R)-3-[3-Fluoro-4-(4-morpholinyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide (CAS: 872992-20-6)?
Proper handling involves the use of personal protective equipment such as gloves...
What precautions should be taken when handling 2-Methyl-2-proanyl 4-[(2-aminophenyl)amino]-1-piperidinecarboxylate (CAS: 79099-00-6)?
When handling 2-Methyl-2-proanyl 4-[(2-aminophenyl)amino]-1-piperidinecarboxylat...
What is N-Methyl-4-chlorobenzylamine hydrochloride (CAS: 65542-24-7)?
N-Methyl-4-chlorobenzylamine hydrochloride (CAS: 65542-24-7) is a organic compou...
Is [2-(Dodecyloxy)ethoxy]acetic acid (CAS: 27306-90-7) safe?
[2-(Dodecyloxy)ethoxy]acetic acid (CAS: 27306-90-7) is generally considered safe...
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.












![Bis(N,N''-dimethylpiperazine)tetra[copper(I) iodide] structure Bis(N,N''-dimethylpiperazine)tetra[copper(I) iodide] structure](https://static.chemtradehub.com/structs/140/1401708-91-5-2b86.webp)

